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报道了用已观测到的36个振动谱带的带心实验值优化的H2S分子的有效势能面. 利用该势能面, 采用振动自洽场组态相互作用VSCF-CI方法计算出H2S的高激发振转态的能量, 其值与观测之标准偏差为0.091 cm-1. 在此基础上, 使用两步变分法研究了局域模效应, 并计算出一些目前尚未观测到的弱吸收谱带的带心. 其中局域模振动态的能级分裂值与观测结果一致, 如(300)态分裂的观测值为0.163 cm-1, 计算值是0.159 cm-1; 而由KJ势能面得到的能级分裂值是-0.03 cm-1.
Reported the effective potential energy surface of H2S molecule optimized with the observed experimental values of the vibrational bands of 36 vibrational bands.Using this potential energy surface, the self-consistent field-configuration interaction VSCF-CI method was used to calculate the high excitation of H2S The energy of vibration state is 0.091 cm-1. The two-step variational method is used to study the local mode effect, and some weak absorption bands that have not been observed yet are calculated Of which the energy level splitting value of the local mode vibration is consistent with the observation results. For example, the observed value of the (300) state splitting is 0.163 cm-1, and the calculated value is 0.159 cm-1; The splitting value is -0.03 cm-1.