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本文采用键长-键角内坐标系下的自洽场-组态相互作用方法精确计算了OCS分子的振动高激发态能级,并结合实验观测到的振动能级利用非线性最小二乘法优化电子基态势能函数中的势能参数.由优化所得的势能面计算出的振动激发态能级与50个实验观测到的振动能级比较,标准偏差为0.08cm~(-1).此外,还用该势能面计算了OCS同位素分子的振动能级,计算结果与实验值也十分吻合.
In this paper, the high-order excited-state energy levels of OCS molecules are calculated accurately by using the self-consistent field-configuration interaction method in the coordinate system of bond length-bond angle. The vibrational energy level of the OCS molecule is optimized by using the nonlinear least square method The potential energy parameters in the ground state energy function of the electron The energy level of the excited vibration state calculated from the optimized potential energy surface is compared with that of the 50 experimentally observed vibrational levels with a standard deviation of 0.08cm -1. The energy levels of OCS isotopes were used to calculate the vibrational energy levels of the OCS. The calculated results agree well with the experimental ones.