Tensor Components in Three Pulse Vibrational Echoes of a Rigid Dipeptide
Tensor Components in Three Pulse Vibrational Echoes of a Rigid Dipeptide
复制标题
刚性二肽的三个脉冲振动回波中的张量分量
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
系统探讨了不同极化条件对刚性环二肽2,5-二氮杂双环[2,2,2]辛烷-3,6-二酮振动回波信号的影响。利用密度泛函理论计算四阶能量导数，构造了一个非调和振动哈密顿量。然后利用分子框架跃迁偶极子取向计算对应于各种刘维尔空间路径的极化相关取向因子。通过确定适当的脉冲配置，可以增强和消除二维相关图中的特定峰。
The effects of different polarization conditions on vibrational echo signals are systematically explored for the rigid cyclic dipeptide 2,5-diazabicyclo[2,2,2]octane-3,6-dione. An anharmonic vibrational Hamiltonian is constructed by computing energy derivatives to fourth order using density functional theory. Molecular frame transition dipole orientations are then used to calculate polarization dependent orientational factors corresponding to various Liouville space pathways. Enhancement and elimination of specific peaks in twodimensional correlation plots is accomplished by identifying appropriate pulse configurations.