当前位置: X-MOL 学术J. Mol. Spectrosc. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Dunham Treatment Including Effects of the Born–Oppenheimer Breakdown for Open-Shell Diatomic Molecules in2Σ States
Journal of Molecular Spectroscopy ( IF 1.4 ) Pub Date : 1998-12-01 , DOI: 10.1006/jmsp.1998.7714
Uehara 1
Affiliation  

A Dunham treatment of an effective Hamiltonian for diatomic molecules in 2Sigma states that includes contributions of the Born-Oppenheimer breakdown has yielded an expression for vibrational-rotational energy by an expansion in powers of (v + (1/2))i[N(N + 1)]j-k(N'/2)k, where N' is N for the J = N + (1/2) spin-doublet state and -(N + 1) for the J = N - (1/2) state and k = 0, 1, ellipsis, j. Analytic expressions for the expansion coefficients Y*vJijk provide a potential model appropriate for the spectral fits for molecules in 2Sigma states. The expansion coefficients Y*vJij0 for the k = 0 terms are exactly the same as the Y*vNij coefficients given for 1Sigma states, the Dunham coefficients Yij modified by the contributions of the Born-Oppenheimer breakdown, provided that a spin contribution originating from off-diagonal electronic corrections of the electronic part of the spin-orbit interaction can be ignored. Spin-rotation energy is given by the terms with coefficients Y*vJijk (k >/= 1). There are no Y*vJijk (k >/= 2) terms in the previously known methods of analysis for 2Sigma molecules. The present potential model is applied to the reported vibrational-rotational spectra of CaH and all spectral lines of 40CaH and 40CaD isotopomers are fitted to a single set of molecular constants simultaneously with significantly smaller standard deviations. Copyright 1998 Academic Press.

中文翻译:

Dunham 处理,包括 Born-Oppenheimer 分解对 2Σ 态中开壳双原子分子的影响

对 2Sigma 状态中双原子分子的有效哈密顿量的 Dunham 处理,包括 Born-Oppenheimer 击穿的贡献,通过 (v + (1/2))i[N( N + 1)]jk(N'/2)k,其中对于 J = N + (1/2) 自旋双线态,N' 是 N,对于 J = N - (1/ 2) state 和 k = 0, 1, 省略号, j。膨胀系数 Y*vJijk 的解析表达式提供了适用于 2Sigma 状态分子光谱拟合的潜在模型。k = 0 项的展开系数 Y*vJij0 与为 1Sigma 状态给出的 Y*vNij 系数完全相同,Dunham 系数 Yij 由 Born-Oppenheimer 分解的贡献修改,前提是可以忽略源自自旋轨道相互作用电子部分的非对角电子校正的自旋贡献。自旋能量由系数为 Y*vJijk (k >/= 1) 的项给出。在先前已知的 2Sigma 分子分析方法中没有 Y*vJijk (k >/= 2) 项。本潜在模型应用于所报告的 CaH 的振动-旋转光谱,并且 40CaH 和 40CaD 同位素异构体的所有谱线同时拟合到一组分子常数,标准偏差明显更小。版权所有 1998 学术出版社。/= 2) 先前已知的 2Sigma 分子分析方法中的项。本潜在模型应用于所报告的 CaH 的振动-旋转光谱,并且 40CaH 和 40CaD 同位素异构体的所有谱线同时拟合到一组分子常数,标准偏差明显更小。版权所有 1998 学术出版社。/= 2) 先前已知的 2Sigma 分子分析方法中的项。本潜在模型应用于所报告的 CaH 的振动-旋转光谱,并且 40CaH 和 40CaD 同位素异构体的所有谱线同时拟合到一组分子常数,标准偏差明显更小。版权所有 1998 学术出版社。
更新日期:1998-12-01
down
wechat
bug