Premium
Density functional treatment of water–carbon dioxide van der waals complex
Author(s) -
Abashkin Yuri,
Mele Franca,
Russo Nino,
Toscano Marirosa
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520426
Subject(s) - van der waals force , carbon dioxide , binary number , grid , density functional theory , thermodynamics , chemistry , physics , statistical physics , computational chemistry , molecule , quantum mechanics , mathematics , geometry , arithmetic , organic chemistry
Abstract LCGTO–LSD and LCGTO–NLSD methods have been tested for the study of water–carbon dioxide weakly bound binary complex. Different local and nonlocal exchange‐correlation energy functionals and many grid radial points have been used. Results show that both nonlocal corrections and a large number of radial points in the grid are mandatory for well reproducing the experimental data. © 1994 John Wiley & Sons, Inc.