Theoretical quantum chemical study of benzoic acid: Geometrical parameters and vibrational wavenumbers

International Journal of Quantum Chemistry

Volumn 89, Issue 1, 2002, Pages 1-24

  Palafox, Mauricio Alcolea ^a   Iza, Nerea ^a   Gil, Manuel ^a   Nez, Jos Lus ^a  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

Author keywords

Ab initio methods; Benzoic acid; Scaling; Vibrational frequencies

Indexed keywords

CALCULATIONS; CARBOXYLIC ACIDS; CHEMICAL REACTIONS; CONFORMATIONS; DERIVATIVES; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; MONOMERS; PROBABILITY DENSITY FUNCTION; X RAY CRYSTALLOGRAPHY;

AB INITIO METHODS; BENZOIC ACID; DENSITY FUNCTIONAL METHODS; GEOMETRICAL PARAMETERS; SCALING; VIBRATIONAL FREQUENCIES; VIBRATIONAL WAVENUMBERS;

QUANTUM THEORY;

EID: 0037099239     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10202     Document Type: Article

References (50)