Coherent Three-Pulse Spectroscopy of Coupled Vibrations in a Rigid Dipeptide: Density Functional Theory Simulations
Coherent Three-Pulse Spectroscopy of Coupled Vibrations in a Rigid Dipeptide: Density Functional Theory Simulations
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刚性二肽耦合振动的相干三脉冲光谱：密度泛函理论模拟
DOI：
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发表时间：
2003
期刊：
影响因子：
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通讯作者：
S. Mukamel
中科院分区：
文献类型：
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作者：
J. Dreyer;Andrew M. Moran;S. Mukamel
在从头算水平上计算了由桥（2，5-diazabicyclo[2，2，2]octane-3，6-dione（DABCODO））刚性连接的环状二肽的肽键的NH、CO和CN伸展的全四次六模力场，并用于模拟二维三脉冲飞秒红外测量.对所有四种可能的波矢（−k1 + k2 + k3、k1 − k2 + k3、k1 + k2 − k3、k1 + k2 + k3）产生的单色和双色信号的完整分析显示出非谐性、模式耦合、费米共振和相对跃迁偶极取向的不同特征。
The full quartic six-mode force field for the NH, CO, and CN stretches of the peptide bonds of a cyclic dipeptide rigidly held by a bridge (2,5-diazabicyclo[2,2,2]octane-3,6-dione (DABCODO)) is computed at the ab initio level and used for the simulation of two-dimensional three-pulse femtosecond infrared measurements. Analysis of the complete set of one- and two-color signals generated at all four possible wavevectors (−k1 + k2 + k3, k1 − k2 + k3, k1 + k2 − k3, k1 + k2 + k3) shows distinct signatures of anharmonicities, mode couplings, Fermi resonances, and relative transition dipole orientations.