%0 Journal Article
%T Quantum dynamics of N-methylacetamide studied by the vibrational configuration interaction method
%A Hiroshi Fujisaki
%A Kiyoshi Yagi
%A Kimihiko Hirao
%A John E. Straub
%J Quantitative Biology
%D 2007
%I arXiv
%R 10.1016/j.cplett.2007.06.067
%X Vibrational energy transfer of the amide I mode of N-methylacetamide (NMA) is studied theoretically using the vibrational configuration interaction method. A quartic force field of NMA is constructed at the B3LYP/6-31G+(d) level of theory and its accuarcy is checked by comparing the resulting anharmonic frequencies with available theoretical and experimental values. Quantum dynamics calculations for the amide I mode excitation clarify the dominant energy transfer pathways, which sensitively depend on the anharmonic couplings among vibrational modes. A ratio of the anharmonic coupling to the frequency mismatch is employed to predict and interpret the dominant energy flow pathways.
%U http://arxiv.org/abs/0706.1905v1