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Intermolecular interaction energies from the total energy bifunctional: A case study of carbazole complexes.
Intermolecular interaction energies from the total energy bifunctional: A case study of carbazole complexes.
- Source :
-
Journal of Chemical Physics . 4/15/2002, Vol. 116 Issue 15, p6411. 11p. 1 Diagram, 9 Charts, 2 Graphs. - Publication Year :
- 2002
-
Abstract
- An approach in which the total energy of interacting subsystems is expressed as a bifunctional depending explicitly on two functions: electron densities of the two molecules forming a complex (ρ[sub 1] and ρ[sub 2]) was used to determine the equilibrium geometry and the binding energy of several weak intermolecular complexes involving carbazole and such atoms or molecules as Ne, Ar, CH[sub 4], CO, and N[sub 2]. For these complexes, the experimental dissociation energies fall within the range from 0.48 to 2.06 kcal/mol. Since the effect of the intermolecular vibrations on the dissociation energy is rather small, the experimental measurements provide an excellent reference set. The obtained interaction energies are in a good agreement with experiment and are superior to the ones derived from conventional Kohn–Sham calculations. A detailed analysis of relative contribution of the terms which are expressed using approximate functionals (i.e., exchange-correlation E[sub xc][ρ[sub 1]+ρ[sub 2]] and nonadditive kinetic energy T[sub s][sup nad][ρ[sub 1],ρ[sub 2]]=T[sub s][ρ[sub 1]+ρ[sub 2]]-T[sub s][ρ[sub 1]]-T[sub s][ρ[sub 2]]) is made. The nonvariational version of the applied formalism is also discussed. © 2002 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Subjects :
- *INTERMOLECULAR forces
*CARBAZOLE
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 116
- Issue :
- 15
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 6427040
- Full Text :
- https://doi.org/10.1063/1.1462613