A procedure for computing accurate ab initio quartic force fields: Application to HO 2+ and H2 O

Journal of Chemical Physics

Volumn 129, Issue 4, 2008, Pages

  Huang, Xinchuan ^a   Lee, Timothy J ^a  

^a NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; COMPUTATIONAL FLUID DYNAMICS; CORRELATION METHODS; ELECTRONIC STATES; LEAST SQUARES APPROXIMATIONS; PERTURBATION TECHNIQUES; STANDARDS; VIBRATION MEASUREMENT;

AB-INITIO; BASIS SETS; BENCH MARK TEST; CORE CORRELATION; CORE ELECTRONS; CORRELATION EFFECTS; DIFFUSE FUNCTIONS; ENERGY DIFFERENCES; EQUILIBRIUM STRUCTURES; EXCITED ELECTRONIC STATES; FORCE CONSTANTS; GRADIENT TERMS; HIGH-ACCURACY; HIGHER-ORDER; LEAST-SQUARES FITS; QUARTIC FORCE CONSTANTS; QUARTIC FORCE FIELDS; SECOND-ORDER PERTURBATION THEORY; SPECTROSCOPIC CONSTANTS; STANDARD PROCEDURES; VIBRATIONAL FREQUENCIES;

SET THEORY;

EID: 49149110173     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2957488     Document Type: Article

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