First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the approximation

Journal of Chemical Physics

Volumn 133, Issue 3, 2010, Pages

  Kȩeli, Murat ^a   Hirata, So ^a   Yagi, Kiyoshi ^b  

^a UNIVERSITY OF FLORIDA   (United States)

^b UNIVERSITY OF YAMANASHI   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ABSOLUTE DEVIATIONS; ANHARMONIC VIBRATIONAL FREQUENCY; ANHARMONICITIES; CONFIGURATION INTERACTIONS; ELECTRONIC PARTS; FIRST-PRINCIPLES CALCULATION; FOURTH-ORDER; FREQUENCY SEPARATION; GAUSSIANS; HARTREE-FOCK; INTENSITY RATIO; MODE COUPLING; NORMAL COORDINATE; ORBITAL THEORY; PHONON-PHONON COUPLINGS; SECOND ORDERS; SELF-CONSISTENT FIELD;

ACETYLENE; FORESTRY; PHONONS; POLYETHYLENES; QUANTUM CHEMISTRY; THERMOPLASTICS;

HARTREE APPROXIMATION;

EID: 77956233191     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3462238     Document Type: Article

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