A density functional theory study of the structure and vibrational spectra of β-carotene, capsanthin, and capsorubin

Journal of Physical Chemistry A

Volumn 112, Issue 21, 2008, Pages 4815-4825

  Requera, A ^a   Ceron Carrasco J P ^a   Bastida, A ^a   Zuniga J ^a   Miguel, B ^b  

^a UNIVERSITY OF MURCIA   (Spain)

^b TECHNICAL UNIVERSITY OF CARTAGENA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ATOMS; CARBONYLATION; CHEMICAL BONDS; HYDROCARBONS; HYDROGEN; MOLECULAR SPECTROSCOPY; MOLECULES; OPTIMIZATION; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING; RAMAN SPECTROSCOPY; VIBRATIONAL SPECTRA;

A-DENSITY; AB-INITIO CALCULATIONS; B3LYP/6-31G; BASIS SETS; CARBONYL GROUPS; DOUBLE BONDS; EXPERIMENTAL SPECTRA; GEOMETRY OPTIMIZATIONS; HF/6-31G; HYDROGEN ATOMS; IR AND RAMAN SPECTRA; METHYL GROUPS; MOLECULAR GEOMETRIES; PLANARITY; SEMI-EMPIRICAL; VIBRATIONAL NORMAL MODES;

DENSITY FUNCTIONAL THEORY;

EID: 53349101603     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710304u     Document Type: Article

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