摘要:
利用原子分子反应静力学推导出AsCl自由基的基态及激发态的理解极限.采用完全活性空间自洽场和含Davidson修正的内收缩多参考组态相互作用理论方法,在aug-cc-pV5Z基组下对AsCl自由基进行结构优化计算及单点能扫描计算.在AsCl自由基基态势能曲线的基础上,通过Molcas程序拟合出了AsCl的光谱常数De, Re,ωe,ωeχe, Be和αe.通过求解双原子分子核运动的径向Schr¨odinger方程,找到了J=0时该分子基态存在的40个振动态.针对每一振动态,计算了其振动能级、转动惯量Bυ和离心畸变常数Dυ,与现有的实验及其他理论相比较,本文的光谱参数和分子常数结果更准确.
Abstract:
The dissociation limit of AsCl free-radical is correctly determined based on group theory and atomic and molecular statics. Poten-tial energy curves (PECs) for the ground state and several low-lying electronic excited states of AsCl free-radical are calculated using the multi-reference configuration interaction method with the basis set of aug-cc-pV5Z where the Davidson correction is considered as an approximation to full CI. Separation parameters (Re,ωe,ωeχe, D0, De, Be andαe) are evaluated using the PEC of AsCl. Spectro-scopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of AsCl free-radical, forty vibrational states of AsCl free-radical are predicted when J=0 by numerically solving the radial Schr¨odinger equation of nuclear notion. For each vibrational state, the vibrational levels and inertial rotation constants are reported.
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