Fast degenerate correlation-corrected vibrational self-consistent field calculations of the vibrational spectrum of 4-mercaptopyridine

Journal of Chemical Physics

Volumn 131, Issue 5, 2009, Pages

  Respondek, Inga ^a   Benoit, David M ^a  

^a UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

4-MERCAPTOPYRIDINE; ANHARMONIC; COMPUTATIONAL COSTS; ELECTRONIC APPLICATION; EXPERIMENTAL FREQUENCIES; EXPERIMENTAL VALUES; FAST TECHNIQUES; METHANOL MOLECULES; MODE-MODE COUPLING; PRESCREENING; SECOND ORDERS; SELF-CONSISTENT FIELD CALCULATIONS; SELF-CONSISTENT FIELD ENERGIES; SEMIEMPIRICAL PM3; STRONG COUPLING; TIME SAVINGS; VIBRATIONAL FREQUENCIES;

CURRENT VOLTAGE CHARACTERISTICS; METHANOL; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SELF ASSEMBLY; VIBRATIONAL SPECTRA;

FLEXIBLE COUPLINGS;

EID: 68849116099     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3193708     Document Type: Article

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