DENSITY-FUNCTIONAL TREATMENT OF WATER CARBON-DIOXIDE VAN-DER-WAALS COMPLEX

Authors
ABASHKIN Y MELE F RUSSO N TOSCANO M
Citation
Y. Abashkin et al., DENSITY-FUNCTIONAL TREATMENT OF WATER CARBON-DIOXIDE VAN-DER-WAALS COMPLEX, International journal of quantum chemistry, 52(4), 1994, pp. 1011-1015
Citations number
19
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
52
Issue
4
Year of publication
1994
Pages
1011 - 1015
Database
ISI
SICI code
0020-7608(1994)52:4<1011:DTOWCV>2.0.ZU;2-H
Abstract
LCGTO-LSD and LCGTO-NLSD methods have been tested for the study of wat er-carbon dioxide weakly bound binary complex. Different local and non local exchange-correlation energy functionals and many grid radial poi nts have been used. Results show that both nonlocal corrections and a large number of radial points in the grid are mandatory for well repro ducing the experimental data. (C) 1994 John Wiley & Sons, Inc.