26 results on '"Pratim Kumar Chattaraj"'
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2. A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study
- Author
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Sukanta Mondal, Pratim Kumar Chattaraj, Tamal Goswami, Anirban Misra, and Gourhari Jana
- Subjects
Materials science ,010304 chemical physics ,Nucleation ,General Physics and Astronomy ,010402 general chemistry ,01 natural sciences ,Methane ,0104 chemical sciences ,chemistry.chemical_compound ,symbols.namesake ,Dodecahedron ,chemistry ,Chemical physics ,0103 physical sciences ,symbols ,Density functional theory ,Water cluster ,Physical and Theoretical Chemistry ,van der Waals force ,Dispersion (chemistry) ,Hydrate - Abstract
In this letter, a possible reason behind selective host-guest organization in the initial stage of sI methane hydrate nucleation is provided, through density functional theory based calculations. In doing so, we have connected earlier experimental and theoretical observations on the structure and energetics of sI methane hydrate to our findings. Geometry and relative stability of small (H 2 O) 5 and (H 2 O) 6 clusters, presence of CH 4 guest, integrity and cavity radius of (H 2 O) 20 and (H 2 O) 24 , as well as the weak van der Waals type of forces, particularly dispersion interaction, are major factors responsible for initial formation of methane encapsulated dodecahedron cavity over tetrakaidecahedron.
- Published
- 2018
3. A computational investigation of the activation of allene (H2C = C = CHR; R = H, CH3, CN) by a frustrated phosphorous/boron Lewis pair
- Author
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Pratim Kumar Chattaraj, Himangshu Mondal, and Manas Ghara
- Subjects
Electron pair ,Chemistry ,Stereochemistry ,Allene ,Atoms in molecules ,General Physics and Astronomy ,chemistry.chemical_element ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Frustrated Lewis pair ,0104 chemical sciences ,chemistry.chemical_compound ,Structural isomer ,Physical and Theoretical Chemistry ,0210 nano-technology ,Boron ,Carbon - Abstract
The activation of allene by a five-membered P/B frustrated Lewis pair (FLP) has been explored by DFT based computational study. It reveals the addition of allene to the FLP takes place via two thermodynamically favorable path. But, the attack of the P center of the FLP to the middle carbon of allene is kinetically more preferable. The reaction is further analysed by taking methyl-allene and cyano-allene and which produce four thermodynamically favorable regioisomers. However the attack of the P center of the FLP to the middle carbon is kinetically more preferable. The mechanism of the reactions are carefully analysed.
- Published
- 2021
4. Can superalkalis and superhalogens improve the efficacy of redox reactions?
- Author
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Gourhari Jana, Pratim Kumar Chattaraj, and Sachin Ramesh Nambiar
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Chemistry ,Inorganic chemistry ,Enthalpy ,Ionic bonding ,General Physics and Astronomy ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Alkali metal ,01 natural sciences ,Redox ,0104 chemical sciences ,Gibbs free energy ,symbols.namesake ,Electron affinity (data page) ,Halogen ,Physics::Atomic and Molecular Clusters ,symbols ,Physics::Atomic Physics ,Physical and Theoretical Chemistry ,Ionization energy ,0210 nano-technology ,Electrochemical potential - Abstract
Superalkalis have lower ionization energy than that of alkali atoms and superhalogens have higher electron affinity than that of halogen atoms. This property can be exploited to improve the efficacy of redox reactions that are routinely used in the scientific and industrial laboratories. Some of these reactions are theoretically studied and their thermodynamic parameters are analyzed. Alternatives to these reactions with the use of superalkalis and superhalogens are suggested by assuming similar behavior to that of their alkali metal or halogen analogues. Consequently, these reactions are analyzed, and their properties are compared to the existing reactions. Particularly, the change in reaction enthalpy, Gibbs free energy and their electrochemical potential are compared. Quantification of the reducing property of the superalkalis is also studied in the present situation by using an ionic equation. In all the cases, the results are promising and consequently, some of their applications are contemplated.
- Published
- 2021
5. Towards understanding metal aromaticity in different spin states: A density functional theory and information-theoretic approach analysis
- Author
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Pratim Kumar Chattaraj, Donghai Yu, Chunying Rong, Bin Wang, Shubin Liu, Xin He, and Jingyi Wu
- Subjects
Physics ,Spin states ,General Physics and Astronomy ,Aromaticity ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Metal aromaticity ,0104 chemical sciences ,Physics::Atomic and Molecular Clusters ,Entropy (information theory) ,Density functional theory ,Statistical physics ,Physics::Chemical Physics ,Physical and Theoretical Chemistry ,Information gain ,0210 nano-technology ,Electronic properties ,Antiaromaticity - Abstract
Metal aromaticity is a relatively new finding in the literature. In this work, we examine the models built with one of its simplest examples, viz. tri-aluminum cluster, through atomic probes and analyze with information-theoretic approach (ITA). Our results show that probe atoms are able to switch between aromaticity and antiaromaticity, different spin states exhibit vastly different aromaticity behaviors, and strong linear relationships can be obtained between electronic properties and ITA quantities such as Shannon entropy, Ghosh-Berkowitz-Parr entropy and information gain. These results deepen our understanding about metal aromaticity and pave a route towards investigating this phenomenon from a new perspective.
- Published
- 2020
6. Confinement induced binding in noble gas atoms within a BN-doped carbon nanotube
- Author
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Pratim Kumar Chattaraj and Debdutta Chakraborty
- Subjects
Condensed Matter::Quantum Gases ,Nanotube ,Chemistry ,Dimer ,Doping ,General Physics and Astronomy ,Noble gas ,Trimer ,Carbon nanotube ,Kinetic energy ,law.invention ,Condensed Matter::Materials Science ,chemistry.chemical_compound ,law ,Physics::Atomic and Molecular Clusters ,Physical chemistry ,Density functional theory ,Physical and Theoretical Chemistry ,Atomic physics - Abstract
Confinement induced binding interaction patterns for noble gas atoms (Hen/m, Arn, Krn; n = 2, m = 3) atoms inside pristine and -BN doped (3, 3) single walled carbon nanotube (SWCNT) have been studied through density functional theory calculations. The kinetic stability for He dimer and trimer has been investigated at 100 K and 300 K through an ab initio molecular dynamics simulation. The positive role of doping in SWCNT in enhancing the nature of interaction as well as the kinetic stability of the said systems has been found.
- Published
- 2015
7. Confinement of (HF)2 in C (n= 60, 70, 80, 90) cages
- Author
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Munmun Khatua, Sudip Pan, and Pratim Kumar Chattaraj
- Subjects
Electron density ,Hydrogen bond ,Dimer ,General Physics and Astronomy ,Interaction energy ,Decomposition analysis ,chemistry.chemical_compound ,Crystallography ,chemistry ,Computational chemistry ,Physics::Atomic and Molecular Clusters ,Density functional theory ,Physical and Theoretical Chemistry ,Cage - Abstract
Density functional theory calculations are performed to assess the influence of confinement on the strength of H···F hydrogen bond in (HF)2@Cn (n = 60, 70, 80, 90). The (HF)2 entrapping process into C60 cage is thermodynamically unfavorable whereas it is favorable in other cages. The hydrogen bond is shorter in confined cages than that in free dimer. The interaction energy between two HF units is maximum in C80 whereas the bond is the shortest in C70. It appears that in confined situation a shorter bond does not necessarily mean a stronger bond. Energy decomposition analysis and electron density analysis are performed to explain the results.
- Published
- 2014
8. The inorganic analogues of carbo -benzene
- Author
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Pratim Kumar Chattaraj, Said Jalife, Gabriel Merino, Martha Audiffred, Sudip Pan, Rafael Islas, and Sigfrido Escalante
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chemistry.chemical_compound ,chemistry ,Computational chemistry ,Borazine ,Substitution (logic) ,General Physics and Astronomy ,Organic chemistry ,Hydrogen atom ,Physical and Theoretical Chemistry ,Benzene - Abstract
Inspired by carbo-benzene, we have analyzed in silico the stability of carbo-borazine (C12B3N3H6) and the iminobora-mer of borazine (B9N9H6). Both systems may be regarded as the inorganic analogues of carbo-benzene, being B9N9H6 the perfect case. Unlike aromatic carbo-benzene, C12B3N3H6 and B9N9H6 can be classified as almost nonaromatic systems as indicated by the computed induced magnetic field. All these systems undergo dimerization very readily; therefore, they cannot be synthesized as such. However, akin to substituted carbo-benzene, the substitution of the hydrogen atom of C12B3N3H6 and B9N9H6 by other groups could stabilize them.
- Published
- 2014
9. Movement of Ng 2 molecules confined in a C 60 cage: An ab initio molecular dynamics study
- Author
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Sudip Pan, Pratim Kumar Chattaraj, and Munmun Khatua
- Subjects
Ab initio molecular dynamics ,Crystallography ,Single entity ,Time windows ,Chemistry ,Precession ,General Physics and Astronomy ,Molecule ,Physical and Theoretical Chemistry ,Rotation ,Cage - Abstract
An ab initio molecular dynamics study on Ng 2 @C 60 (Ng = He Kr) systems is performed to analyze the movement of Ng 2 molecules inside a C 60 cage. Within 500 fs time window, the He 2 undergoes precession encompassing translation, vibration and rotation readily whereas other Ng 2 molecules show usual vibration but the degrees of translation and rotation decrease with an increase in size of the Ng atoms. Increase in interaction between the Ng centers and cage carbons and an increased distortion of cage in moving from He to Kr seem to be responsible for this. During the movement, the Ng 2 units behave as single entity.
- Published
- 2014
10. Stability and structural dynamics of clusters
- Author
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Sukanta Mondal and Pratim Kumar Chattaraj
- Subjects
Ab initio molecular dynamics ,Coupled cluster ,Basis (linear algebra) ,Chemical physics ,Computational chemistry ,Chemistry ,Dynamics (mechanics) ,General Physics and Astronomy ,Reactivity (chemistry) ,Density functional theory ,Physical and Theoretical Chemistry ,Total energy ,Stability (probability) - Abstract
Prompted by a recent Letter (Brito et al., 2013) [9], stability and dynamics of the cyclic and linear Be 3 2 - clusters are studied. CASSCF is used over coupled cluster and other single reference methods on the basis of T1 diagnostic. Ab initio molecular dynamics (ADMP) study reveals the fate of cyclic and linear Be 3 2 - clusters up to 3.25 ps. Total energy and conceptual density functional theory based reactivity descriptors, hardness and electrophilicity vary with time during simulation. Energy, hardness and electrophilicity trajectories help to understand the structural dynamics of Be 3 2 - clusters.
- Published
- 2014
11. Methane hydrates and their HF doped analogues
- Author
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Santanab Giri, Sukanta Mondal, and Pratim Kumar Chattaraj
- Subjects
Physics::Biological Physics ,Chemistry ,Clathrate hydrate ,Doping ,Inorganic chemistry ,General Physics and Astronomy ,Methane ,Ab initio molecular dynamics ,Condensed Matter::Materials Science ,chemistry.chemical_compound ,Astrophysics::Earth and Planetary Astrophysics ,Physics::Chemical Physics ,Physical and Theoretical Chemistry ,Total energy - Abstract
A computational study is carried out to simulate methane hydrates as well as to know the effect of HF doping on their stability and structure. By using ab initio molecular dynamics simulation interaction of methane with HF doped clathrate hydrates is studied. The total energy profiles present insights into the stability and structure of methane hydrates. The HF doping increases the stability of the methane hydrates without any distortion of the cage when methane is encapsulated in 5 12 cages.
- Published
- 2013
12. Aromaticity and hydrogen storage capability of planar and rings
- Author
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Gabriel Merino, Narayanasami Sathyamurthy, Santanab Giri, Rafael Islas, Pratim Kumar Chattaraj, and Soma Duley
- Subjects
Hydrogen storage ,Crystallography ,Planar ,Computational chemistry ,Chemistry ,Hydrogen molecule ,General Physics and Astronomy ,Aromaticity ,Physical and Theoretical Chemistry ,Ring (chemistry) ,Symmetry (physics) ,Magnetic field - Abstract
Theoretical investigation on planar N 6 4 - and N 4 2 - rings has been performed. The aromaticity of the rings has been analyzed through their nucleus independent chemical shift (NICS) values as well as the σ- and π-contribution of the Z-component of the induced magnetic field. Counter to a previously reported result [Chem. Phys. Lett. 432 (2006) 331], the N 6 4 - ring is found to be a local minimum and aromatic with planar D6h symmetry. The N 4 2 - ring exhibits conflicting aromaticity like Al 4 4 - . Both the N 6 4 - and N 4 2 - rings can be stabilized in presence of suitable counter cations and systems like N6Ca2 and N4Li2 can trap molecular hydrogen.
- Published
- 2011
13. Bonding and aromaticity in an all-metal sandwich-like compound, Be82
- Author
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Debesh R. Roy, Soma Duley, and Pratim Kumar Chattaraj
- Subjects
Metal ,Substitution reaction ,Sandwich like ,Crystallography ,Chemistry ,Stereochemistry ,visual_art ,visual_art.visual_art_medium ,General Physics and Astronomy ,Reactivity (chemistry) ,Aromaticity ,Physical and Theoretical Chemistry - Abstract
A two-step substitution reaction: CpZnZnCp ( D 5 h ) → - 2 Cp - + 2 Be 3 2 - [ Be 3 ZnZnBe 3 ] 2 - ( D 3 h ) → - 2 Zn + + 2 Be + [ Be 3 BeBeBe 3 ] 2 - ( D 3 h ) is studied at the B3LYP/6-311+G[d] level of theory. The resulting all-beryllium sandwich-like complex, Be 8 2 - is highly stable and aromatic. The ring-Be atoms show different reactivity towards hard and soft electro (nucleo) philes than the bond-Be atoms.
- Published
- 2008
14. Intermolecular reactivity through the generalized philicity concept
- Author
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J. Padmanabhan, Venkatesan Subramanian, Pratim Kumar Chattaraj, M. Elango, and Ramakrishnan Parthasarathi
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chemistry.chemical_compound ,chemistry ,Chemical physics ,Computational chemistry ,Intermolecular force ,Functional group ,General Physics and Astronomy ,Charge (physics) ,Reactivity (chemistry) ,Physical and Theoretical Chemistry ,Molecular systems - Abstract
In the light of the generalized philicity concept, intermolecular reactivity of some selected systems is analyzed and the concept of group philicity (ωg) has been proposed. It can be found that DFT offers the possibility to calculate important functional group properties from the first principles in a non-empirical way. Unified philicity clearly predicts the exact reactivity trends for all the selected systems. In conjunction with the electrophilicity, ω g + offers direct availability of charge distributions of molecular systems in a more pronounced way than the relative electrophilicity/nucleophilicity and the group softness and might be of importance in reactivity studies.
- Published
- 2004
15. Effect of solvation on the condensed Fukui function and the generalized philicity index
- Author
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J. Padmanabhan, Utpal Sarkar, Ramakrishnan Parthasarathi, Pratim Kumar Chattaraj, and V. Subramanian
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education.field_of_study ,Chemistry ,Direct method ,Population ,Solvation ,General Physics and Astronomy ,Thermodynamics ,Computational chemistry ,Molecule ,Physics::Chemical Physics ,Physical and Theoretical Chemistry ,Multiplicity (chemistry) ,education ,Fukui function - Abstract
Condensed Fukui functions (FF) and philicity provide vital information about functionally reactive sites in molecules. The effect of solvation on the condensed FF and philicity has been assessed by computing these local quantities in both gas and solvent media. The various population schemes used to calculate condensed quantities have several limitations viz., computational time, multiplicity problem and interpretation of negative values. To overcome this we used the direct method to evaluate the condensed quantities in both gas and solvent media. Hirshfeld population scheme has also been employed to avoid negative FF values. The implications of the results are discussed.
- Published
- 2004
16. Effect of electric field on the global and local reactivity indices
- Author
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V. Subramanian, Ramakrishnan Parthasarathi, and Pratim Kumar Chattaraj
- Subjects
education.field_of_study ,Chemistry ,Population ,General Physics and Astronomy ,Polarization (waves) ,Chemical physics ,Electric field ,Physical chemistry ,Molecule ,Uniform field ,Reactivity (chemistry) ,Physics::Chemical Physics ,Physical and Theoretical Chemistry ,education - Abstract
We present a comprehensive study of electric field effects on the global and local chemical reactivity indices. We use the effect of an applied uniform electric field on chosen molecules and stockholder population scheme to derive the local reactivity profiles. We find that the changes in the pattern of reactivity indices are strongly influenced when the electric field is applied to the system, this effect being more noticeable as the number of atoms in the molecule increases as well as the strength of the applied field. The field-induced polarization leads to changes in the global and local reactivity descriptors.
- Published
- 2003
17. Chemical reactivity of the spherically confined atoms
- Author
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Utpal Sarkar and Pratim Kumar Chattaraj
- Subjects
Period (periodic table) ,Chemistry ,General Physics and Astronomy ,Virial theorem ,symbols.namesake ,Group (periodic table) ,Polarizability ,Dirichlet boundary condition ,Physics::Atomic and Molecular Clusters ,symbols ,Physics::Atomic Physics ,Physical and Theoretical Chemistry ,Atomic physics ,Excitation - Abstract
Softness, polarizability and mean excitation energy are calculated for several atoms confined in a spherical box, using numerical Hartree-Fock technique with a Dirichlet boundary condition. Both softness and polarizability increase and mean excitation energy decreases and ultimately level off when the size of the box increases. In general softness and polarizability decrease along a period and increase along a group of the periodic table. Softness varies linearly with the cuberoot of polarizability for all the confined systems. Energy, virial and various moments follow the expected trends.
- Published
- 2003
18. Chemical bonding and reactivity: a local thermodynamic viewpoint
- Author
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Eduardo Chamorro, Patricio Fuentealba, and Pratim Kumar Chattaraj
- Subjects
Entropy (classical thermodynamics) ,Electron density ,Chemical bond ,Chemical physics ,Computational chemistry ,Chemistry ,Molecular symmetry ,General Physics and Astronomy ,Molecule ,Physical and Theoretical Chemistry ,Laplace operator ,Electron localization function ,Fukui function - Abstract
The possibility of gaining insight into chemical bonding and reactivity through various local temperatures and associated entropy densities is explored. Comparisons of these quantities with other local reactivity descriptors like the electron density, the Laplacian of the density, the Fukui function and the electron localization function are made. The water molecule has been chosen as a prototype for analyzing the above-mentioned quantities. The global entropies are also calculated for the atoms He to Ne. Most of the local quantities preserve the molecular symmetry and some are well suited for use as reactivity indices.
- Published
- 1999
19. The maximum hardness principle in the Gyftopoulos-Hatsopoulos three-level model for an atomic or molecular species and its positive and negative ions
- Author
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Guang H. Liu, Robert G. Parr, and Pratim Kumar Chattaraj
- Subjects
Chemistry ,Atom ,General Physics and Astronomy ,Inverse ,Molecule ,Physical and Theoretical Chemistry ,Atomic physics ,Constant (mathematics) ,Electronic systems ,Three level ,Ion - Abstract
The maximum hardness principle is examined within the Gyftopoulos-Hatsopoulos three-level model for an electronic system. As an atom or a molecule approaches equilibrium at some chemical potential μ and constant temperature T, its softness (inverse hardness) is shown to most often approach a minimum value.
- Published
- 1995
20. Hardness dynamics in a chemical reaction
- Author
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Sudip Nath and Pratim Kumar Chattaraj
- Subjects
Quantum fluid ,Electron density ,Nitrogen atom ,Proton ,Chemistry ,Dynamics (mechanics) ,General Physics and Astronomy ,Physical chemistry ,Thermodynamics ,Charge density ,Physical and Theoretical Chemistry ,Collision ,Chemical reaction - Abstract
Temporal evolution of local and global hardness during a chemical reaction modelled as a collision process between a nitrogen atom and a proton has been studied within a quantum fluid density functional framework. Variation of local hardness is similar to that of charge density. Time dependence of global hardness seems to be governed by a dynamic variant of the maximum hardness principle.
- Published
- 1994
21. Ab initio SCF study of maximum hardness and maximum molecular valency principles
- Author
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A.B. Sannigrahi, Sukhendu Nath, and Pratim Kumar Chattaraj
- Subjects
chemistry.chemical_classification ,Chemistry ,Valency ,Ab initio ,General Physics and Astronomy ,Ionic bonding ,Thermodynamics ,Condensed Matter::Materials Science ,Computational chemistry ,Physics::Atomic and Molecular Clusters ,Molecule ,Physics::Chemical Physics ,Physical and Theoretical Chemistry ,Total energy ,Inorganic compound ,Basis set - Abstract
Ab initio SCF calculations using the 6-31G** basis set have been performed on a number of molecules in order to test the validity of maximum hardness and maximum molecular valency principles. It has been observed that the former is valid under a variety of bonding situations, while the latter breaks down in the case of highly ionic molecules.
- Published
- 1993
22. Scattering of a structureless particle from different model Euclidean and non-Euclidean lattices
- Author
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Pratim Kumar Chattaraj
- Subjects
Physics ,Surface (mathematics) ,business.industry ,Scattering ,General Physics and Astronomy ,Scattering amplitude ,Cross section (physics) ,Optics ,Fractal ,Euclidean geometry ,Particle ,Statistical physics ,Physical and Theoretical Chemistry ,business ,Lattice model (physics) - Abstract
A comparative study has been made in order to monitor the scattering of a particle from different model surfaces having maximum dimension one. Although the differential cross-section plots exhibit marked differences, the self-similar behaviour has been manifested in the integrated cross-section data through their power-law dependence on the incoming wave-vector.
- Published
- 1990
23. Quantum fluid density functional theory of time-dependent phenomena: Ion-atom collisions
- Author
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B. M. Deb and Pratim Kumar Chattaraj
- Subjects
Orbital-free density functional theory ,Lindblad equation ,Chemistry ,Runge–Gross theorem ,General Physics and Astronomy ,Time-dependent density functional theory ,Schrödinger equation ,symbols.namesake ,Quantum mechanics ,Master equation ,symbols ,Physical and Theoretical Chemistry ,Atomic physics ,Thomas–Fermi model ,Electronic density - Abstract
Using a recently proposed kinetic energy density functional and an amalgamation of density functional theory with quantum fluid dynamics, a time-dependent Kohn-Sham-type equation in three-dimensional space, which is a new non-linear Schrodinger equation, has been derived. The equation is also derived through the stochastic interpretation of quantum mechanics. A molecular “thermodynamic” viewpoint is suggested in terms of space-time-dependent quantities. Numerical solution of the above equation yields the time-dependent charge density, current density, effective potential and chemical potential. Perspective plots of these quantities for the proton-neon 25 keV head-on collision are presented.
- Published
- 1988
24. Uncertainty corrections to the Thomas-Fermi theory
- Author
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Pratim Kumar Chattaraj and B. M. Deb
- Subjects
Physics ,Theoretical physics ,Extension (metaphysics) ,Simple (abstract algebra) ,Quantum mechanics ,General Physics and Astronomy ,Physical and Theoretical Chemistry ,Fermi Gamma-ray Space Telescope - Abstract
Two simple uncertainty corrections to the Thomas-Fermi theory are suggested. The first is derived according to statistical-mechanical considerations, and the second is obtained by a semi-empirical extension to many-electron systems of a spherical one-electron-system result. For both corrections results are quite good; in particular, most of the results from the second correction are probably the best reported so far.
- Published
- 1985
25. A new form for the kinetic energy-density functional for many-electron systems
- Author
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B. M. Deb, S. Haq, and Pratim Kumar Chattaraj
- Subjects
Condensed Matter::Quantum Gases ,Chemistry ,General Physics and Astronomy ,Thermodynamics ,Electron ,Kinetic energy ,Virial theorem ,Term (time) ,Classical mechanics ,Simple (abstract algebra) ,Molecule ,Chemical binding ,Physical and Theoretical Chemistry ,Atomic density - Abstract
A new simple form for the atomic kinetic energy-density functional ( t ) is proposed as a sum of the Thomas-Fermi term and a radial correction term, namely, t [ p ] = (3/10) (3π 2 ) 2/3 p 5/3 - ( 1/40 )( r ·▽ p )/ r 2 , where the first term is the Thomas-Fermi term and p ( r ) is the Hartree-Fock atomic density. The correction term is part of the -(1/4)▽ 2 p term which occurs in the kinetic energy density; it adds mainly terms of O( Z 2 ) and O( Z 5/3 ) to the Z 7/3 atomic Thomas-Fermi energy. The above form generally displays improved local and global behaviour for atomic kinetic energies. Besides satisfying the virial theorem, it gives rise to chemical binding in molecules.
- Published
- 1984
26. A pseudo-scattering technique for bound state calculations within density functional theory
- Author
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Pratim Kumar Chattaraj
- Subjects
Physics ,Diffusion equation ,Partial differential equation ,Differential equation ,Computational chemistry ,Integro-differential equation ,Functional equation ,Mathematical analysis ,First-order partial differential equation ,General Physics and Astronomy ,Fokker–Planck equation ,Physical and Theoretical Chemistry ,Integral equation - Abstract
The Euler-Lagrange equation in density functional theory is generally a differential (or integro-differential) equation. An integral equation for direct calculations has been obtained from the Euler-Lagrange equation. It is easier to solve the new equation numerically than the original differential equation.
- Published
- 1989
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