所有双原子氢同位素的非绝热特征值和绝热矩阵元素( Nonadiabatic eigenvalues and adiabatic matrix elements for all isotopes of diatomic hydrogen )

C Schwartz RJL Roy Theoretical or Mathematical/ ab initio calculations eigenvalues and eigenfunctions hydrogen neutral molecules isotope shifts molecular polarisability molecular rotation-vibration Raman spectra of diatomic inorganic molecules wave functions/ bound levels rotation-vibration nonadiabatic eigenvalues adiabatic matrix elements quasibound levels ground electronic state isotopes ab initio potentials expectation values nuclear kinetic energy polarizability anisotropy off-diagonal matrix elements Raman transitions nonadiabatic level shift centrifugal distortion effects H 2 HD D 2 HT DT T 2/ A3120 Specific calculations and results for atoms and molecules A3310J Vibrational-rotational analysis (molecular spectra) A3320F Raman and Rayleigh molecular spectra A3370J Molecular line and band widths, shapes, and shifts A3520M Molecular electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility/ H2/el H /el HD/el D /el H/el D2/el D /el

对双原子氢六个同位素的基态束缚能级和准束缚能级,用最新的从头算势得到的波函数计算了核动能的期望值、R的各种次幂、平均极化率和极化率各向异性,以及预测J=0,±2和v=0,1和2的拉曼跃迁强度所需的极化率的非对角矩阵元。发展了一种处理非绝热特征值修正的标度方法，它允许在H2、HD和D2的结果之外进行外推，从而得到三种氚同位素的非绝热能级位移预测。该方法考虑了隐式离心畸变效应的特点，使理论与实验之间的一致性得到了显着改善。

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