A new analytic form of ab initio potential energy function: An application to H2O

Journal of Chemical Physics

Volumn 116, Issue 10, 2002, Pages 3963-3966

  Yagi, Kiyoshi ^a   Taketsugu, Tetsuya ^b   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b OCHANOMIZU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; MATRIX ALGEBRA; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; VECTORS; WATER;

ANTISYMMETRIC STRETCHING MODES; FOURTH-ORDER TAYLOR EXPANSION; POTENTIAL ENERGY FUNCTION; POTENTIAL ENERGY SURFACES; QUARTIC FORCE FIELD; SECOND-ORDER MOLLER-PLESSET PERTURBATION THEORY; SHEPARD INTERPOLATION METHOD; SYMMETRIC STRETCHING MODES; VIBRATIONAL SELF-CONSISTENT FIELD; VIRTUAL CONFIGURATION INTERACTION METHODS;

INTERPOLATION;

EID: 0037040807     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1448828     Document Type: Article

References (22)

1. Multimode, a variational code for the calculation of rovibrational energies of large polyatomic molecules
2. AFCRL atmospheric absorption line parameters compilation