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首页> 外文期刊>The Journal of Chemical Physics >Time-dependent quantum wave-packet description of H and D atomtunneling in N–H and N–D photodissociation of methylamineand methylamine-d_2
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Time-dependent quantum wave-packet description of H and D atomtunneling in N–H and N–D photodissociation of methylamineand methylamine-d_2

机译：甲胺和甲胺-d_2的NH和N-D光解离中H和D原子隧道化的时变量子波包描述

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摘要

The degree to which tunneling through a barrier in the N–H and N–D photodissociation channels ofmethylamine (CH3NH2) and its deuterated variant (CH3ND2), respectively, plays a role wasinvestigated by time-dependent quantum wave-packet dynamics calculations. Two dimensionalpotential energy surfaces (PESs) of methylamine, presenting the N–H stretch and the HNC bend,were constructed employing multireference ab initio electronic-structure methods, allowing fulldescription of the H motion on the HC–NH_2plane. The time-dependent Schrodinger equation wassolved employing the Fourier method for calculating the Hamiltonian operation together with theChebychev polynomial expansion of the evolution operator. The results show that tunneling anddecay to vibrational resonant states on the first excited electronic PES are faster for the H atom thanfor the D. The decay into two of the resonant states found on the first PES strongly depends on theinitially excited vibrational state on the ground electronic PES
机译：甲胺（CH3NH2）及其氘代变异体（CH3ND2）的NH和N-D光解离通道中的势垒隧穿的程度分别通过时间依赖性量子波数据包动力学计算来研究。使用多参考从头算电子结构方法构建了呈现N–H伸展和HNC弯曲的二维甲胺二维势能面（PES），从而可以完整描述HC–NH_2平面上的H运动。时变的薛定inger方程采用傅里叶方法求解，计算哈密顿运算，并结合了演化算子的​​Chebychev多项式展开式。结果表明，对于H原子，第一激发电子PES上的隧穿和衰变要快于D原子。在第一PES上发现的两个共振态的衰减很大程度上取决于地面电子上最初激发的振动态聚醚砜

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