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建议根据振动高激发态的实验能级确定三原子分子势能面的SCF-CI方法.此法中使用键长-键角内坐标系下的SCF-CI方法来精确地计算振动高激发态的能级及其对势能参数的一阶微分,并使用LMF算法来优化势能参数.为验证此方法,优化了水分子的势能面,计算出水分子的振动高激发态能级与70个观测到的振动能级相比较,标准偏差为1.15cm~(-1).
It is suggested that the SCF-CI method for determining the potential energy surface of a triatomic molecule be determined according to the experimentally excited state of vibration. In this method, the SCF-CI method in the coordinate system of the bond length-bond angle is used to accurately calculate the energy Level and its potential energy parameters of the first order differential, and the use of LMF algorithm to optimize the potential parameters.In order to verify this method, the potential energy surface of water molecules is optimized to calculate the vibrational state of the water molecule excited state energy level and 70 observed vibration Compared with the energy level, the standard deviation of 1.15cm ~ (-1).