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Density functional theory test study on the CO ···· He dimer.
- Source :
-
International Journal of Quantum Chemistry . 2003, Vol. 95 Issue 2, p177-183. 7p. - Publication Year :
- 2003
-
Abstract
- In the current paper we have investigated the bonding properties of the weakly bound van der Waals CO ···· He dimer by means of the PerdewWang91 exchange and PerdewWang correlation (PWPW) and Adamo and Barone's Becke-style one-parameter functional using the modified PerdewWang91 exchange and PerdewWang correlation (mPW1PW) exchange-correlation functionals in the framework of the supermolecule approach, using density functional theory local-spin-optimized atom-centered basis sets, complemented with bond functions optimized at the mPW1PW level of theory. These calculations show that the use of the mPW1PW functional using bond functions gives a realistic representation of the interaction-energy potential for this van der Waals molecular complex, as compared with reference MøllerPlesset perturbation theory calculations. In contrast, the PWPW functional is unable to describe the bonding properties of the system, and all values obtained with this functional approximation are considered out-of-scale compared with the rest of the calculations presented in this contribution. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 177183, 2003 [ABSTRACT FROM AUTHOR]
- Subjects :
- *DENSITY functionals
*CARBON dioxide
*ATOMIC orbitals
*DIMERS
Subjects
Details
- Language :
- English
- ISSN :
- 00207608
- Volume :
- 95
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- International Journal of Quantum Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 20436001
- Full Text :
- https://doi.org/10.1002/qua.10669