Studies on dissociation energies of diatomic molecules using vibrational spectroscopic constants

New analytical expression and numerical approach are suggested to calculate dissociation energies De of diatomic molecular states using an extreme value method (EVM). Studies on some electronic states of OH, BH, N2, Br2, ClF and CO molecules show that the accuracy of the EVM dissociation energies depends on the number of correct vibrational constants used in the calculations. The convergence qualities of De are suggested to be an alternative physical criterion to measure the qualities of the various sets of vibrational constants from different literature for the same diatomic state.     

基态^6LiH和^7LiD分子的精确Rydberg—RKR势能

本文将代数方法（AM；Sun et al，J．Mol．Spectrosc．2002，215：93）和Rydberg-Klein—Rees（RKR）方法相结合，获得了基态^6LiH和^7LiD同位素分子的高振动激发态能谱和Rydberg-RKR势能，所得势能产生的振动能谱同实验数据及AM结果均很好相符．这套方法可以用来有效研究分子内长程相互作用势．     

双原子分子体系的振动结构研究

最近通过微扰理论得到了双原子分子体系的能量表达式、振动光谱常数和转动光谱常数 ,并建议用代数方法和势能变分法由有限的振动能级求得收敛的振动能级的完全谱和高阶的振动力常数 .用该方法对一些双原子分子电子态的计算结果表明 :(1)代数方法得到的最高振动能收敛于正确的分子离解能 ;(2 )代数方法产生的振动能级不但能重复已知的精确能级 ,而且还能得到实验上和其他理论方法难以得到的高振动激发态的能级 ;(3)可用获得的各阶振动力常数fn比较同一分子的不同电子态的化学键的相对强度. Alternative expressions for vibrational and rotational spectrum constants and energies of diatomic molecular electronic states are suggested based on the perturbation theory. An algebraic method (AM) is proposed to generate converged full vibrational spectrum from limited energy data, and a potential variational method (PVM) is suggested to produce the vibrational force constants f n s and rotational spectrum constants using the perturbation formulae and the AM vibrational constants. Applying this method...     

基态6LiH和7LiD分子的精确Rydberg-RKR势能

本文将代数方法(AM;Sun et al,J.Mol.Spectrosc.2002,215:93)和Rydberg-Klein-Rees(RKR)方法相结合,获得了基态6Li H和7Li D同位素分子的高振动激发态能谱和Rydberg-RKR势能.所得势能产生的振动能谱同实验数据及AM结果均很好相符.这套方法可以用来有效研究分子内长程相互作用势.