The theoretical prediction of molecular radical species: A systematic study of equilibrium geometries and harmonic vibrational frequencies

Journal of Physical Chemistry A

Volumn 105, Issue 42, 2001, Pages 9736-9747

  Byrd, Edward F C ^a   Sherrill, C David ^a,b   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HARMONIC ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; POLARIZATION; PROBABILITY DENSITY FUNCTION;

HARTEE-FOCK (HF) THEORY;

FREE RADICALS;

EID: 0035950812     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp011132x     Document Type: Article

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