Ab initio vibrational state calculations with a quartic force field: Applications to H 2CO, C 2H 4, CH 3OH, CH 3CCH, and C 6H 6

Journal of Chemical Physics

Volumn 121, Issue 3, 2004, Pages 1383-1389

  Yagi, Kiyoshi ^a   Hirao, Kimihiko ^a   Taketsugu, Tetsuya ^b   Schmidt, Michael W ^c   Gordon, Mark S ^c  

^a UNIVERSITY OF TOKYO   (Japan)

^b OCHANOMIZU UNIVERSITY   (Japan)

^c IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HARMONIC FREQUENCIES; POTENTIAL ENERGY SURFACE (PES); QUARTIC FORCE FIELD (QFF); VIBRATIONAL SELF-CONSISTENT FIELD (VSCF);

APPROXIMATION THEORY; DEGREES OF FREEDOM (MECHANICS); ELECTRONIC STRUCTURE; HAMILTONIANS; KINETIC ENERGY; MATRIX ALGEBRA; METHANOL; PERTURBATION TECHNIQUES; POLYNOMIALS; POTENTIAL ENERGY;

ELECTRON ENERGY LEVELS;

EID: 3242891589     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1764501     Document Type: Article

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