Quantum Molecular Dynamics Calculations of Ultrafast Time Scales and Infrared Spectra of Protonated Methane: Quantifying Isotope-Specific Lifetimes
Quantum Molecular Dynamics Calculations of Ultrafast Time Scales and Infrared Spectra of Protonated Methane: Quantifying Isotope-Specific Lifetimes
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质子化甲烷超快时间尺度和红外光谱的量子分子动力学计算：量化同位素特定寿命
DOI：
10.1021/jz200369c
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发表时间：
2011
影响因子：
5.7
通讯作者：
D. Marx
中科院分区：
文献类型：
--
作者：
Alexander Witt;S. Ivanov;G. Mathias;D. Marx
由于分子的能量景观平坦且非谐振，理解经历大幅振动运动的分子的量子动力学具有挑战性。使用准经典从头算路径积分动力学，计算了质子化甲烷CH 5+及其氘化物种CH 4D+、CH 3D2+、CH 2D3+、CH D 4+和CD 5+的大幅度运动时间尺度、寿命和红外光谱。量子伪旋转的时间尺度敏感地依赖于特定的同位素取代模式，其特征在于测量的红外光谱。
Understanding the quantum dynamics of molecules undergoing large-amplitude vibrational motion is challenging because of their flat and anharmonic energy landscapes. Using quasiclassical ab initio path integral dynamics, time scales of large-amplitude motion, lifetimes, and IR spectra are computed for protonated methane, CH5+, and its deuterated species, CH4D+, CH3D2+, CH2D3+, CHD4+, and CD5+. The time scales of quantum pseudorotations are shown to depend sensitively on the particular isotopic substitution pattern, which characterizes the measured infrared spectra.
量子诱导对称性破缺解释了 CH(5)( ) 同位素异体的红外光谱
影响因子：
21.8
作者：
S. D. Ivanov;O. Asvany;A. Witt;E. Hugo;G. Mathias;B. Redlich;D. Marx;S. Schlemmer
通讯作者：
S. Schlemmer