Ground and excited states of the complex of CO with water: A diffusion Monte Carlo study
Ground and excited states of the complex of CO with water: A diffusion Monte Carlo study
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CO 与水络合物的基态和激发态：扩散蒙特卡罗研究
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
J. Sadlej
中科院分区：
文献类型：
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作者：
P. Sandler;V. Buch;J. Sadlej
我们提出了一个分析的复杂的水与CO，其中包括（a）一个新的势能面通过拟合从头算点，然后调整实验旋转，自旋-自旋和四极耦合常数;（B）扩散蒙特卡罗（DMC）研究的基态振动态，和三个激发振动态，在J=0。提出了一种新的DMC计算分子间振动频率的方法。
We present an analysis of the complex of water with CO which includes (a) a new potential energy surface obtained by fitting ab initio points, followed by adjustment against experimental rotational, spin–spin and quadrupole coupling constants; (b) diffusion Monte Carlo (DMC) studies of the ground vibrational state, and of three excited vibrational states, at J=0. A new approach is suggested for DMC calculation of intermolecular vibrational frequencies.