Vibrational predissociation of NeBr2(X, v=1) using an ab initio potential energy surface
Vibrational predissociation of NeBr2(X, v=1) using an ab initio potential energy surface
复制标题
使用从头算势能面进行 NeBr2(X, v=1) 的振动预解离
DOI：
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
P. Villarreal
中科院分区：
文献类型：
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作者：
R. Prosmiti;C. Cunha;A. Buchachenko;G. Delgado‐barrio;P. Villarreal
利用从头算（单激发和双激发的耦合团簇，外加三激发的非迭代摄动处理）势能面对内聚二硼的振动预解动力学进行了量子力学计算。从两个最低的线性（n=0）和t形（n=1） van der Waals能级（X, v=1）确定振动预解的能量位置、寿命和最终旋转状态分布。与实验假设的旋转能量转移的比较，提供了参与实验振动预解离过程的异构体类型的信息，表明它是线性的。
Quantum mechanical calculations on the vibrational predissociation dynamics of NeBr2 are performed using an ab initio (coupled cluster using single and double excitations with a noniterative perturbation treatment of triple excitations) potential energy surface. Energy positions, lifetimes, and final rotational state distributions are determined for vibrational predissociation from the two lowest linear (n=0) and T-shaped (n=1) van der Waals levels of NeBr2 (X, v=1). Comparison with the experimental assumption as regards the energy transfer to rotation provides information about the type of isomer involved in the experimental vibrational predissociation process, suggesting that it was the linear one.