期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 109, 期 10, 页码 2047-2057出版社
WILEY
DOI: 10.1002/qua.22061
关键词
quantum dynamics; biomolecule; vibration; relaxation
类别
资金
- Alexander von Humboldt Foundation
- Frankfurt Center for Scientific Computing
- Fonds der Chemischen Industrie
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0750309] Funding Source: National Science Foundation
Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, quartic force fields of isolated N-methylacetamide are constructed. Taking into account 24 vibrational degrees of freedom, the model is employed to perform numerically exact vibrational configuration interaction calculations of the vibrational energy relaxation of the amide 1 mode. It is found that the energy transfer pathways may sensitively depend on details of the theoretical description. Moreover, the exact reference calculations were used to Study the applicability and accuracy of (i) the quasiclassical trajectory method, (ii) time-dependent second-order perturbation theory, and (iii) the instantaneous normal mode description of frequency fluctuations. Based on the results, several strategies to describe vibrational energy relaxation in biomolecular systems are discussed. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109:2047-2057, 2009.
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