Quantum and classical vibrational relaxation dynamics of n-methylacetamide on ab initio potential energy surfaces

International Journal of Quantum Chemistry

Volumn 109, Issue 10, 2009, Pages 2047-2057

  Fujisaki, Hiroshi ^a,d   Yagi, Kiyoshi ^b   Straub, John E ^c   Stock, Gerhard ^a  

^a GOETHE UNIVERSITY   (Germany)

^b UNIVERSITY OF TOKYO   (Japan)

^c Boston University   (United States)

^d RIKEN   (Japan)

Author keywords

Biomolecule; Quantum dynamics; Relaxation; Vibration

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; AMIDE I MODE; BIOMOLECULAR SYSTEM; FREQUENCY FLUCTUATION; INSTANTANEOUS NORMAL MODES; MP2 LEVELS; N-METHYLACETAMIDE; QUANTUM DYNAMICS; QUANTUM-CHEMICAL CALCULATION; QUARTIC FORCE FIELDS; QUASI-CLASSICAL TRAJECTORY METHOD; RELAXATION; SECOND ORDER PERTURBATION THEORY; TIME-DEPENDENT; TRANSFER PATHWAY; VIBRATION; VIBRATIONAL CONFIGURATION-INTERACTION; VIBRATIONAL DEGREES OF FREEDOM; VIBRATIONAL ENERGY RELAXATION; VIBRATIONAL RELAXATION DYNAMICS;

AMIDES; BIOMOLECULES; DYNAMICS; ENERGY TRANSFER; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; QUANTUM THEORY; RELAXATION PROCESSES;

PERTURBATION TECHNIQUES;

EID: 67649803356     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22061     Document Type: Article

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