期刊
CHEMICAL PHYSICS
卷 399, 期 -, 页码 65-79出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2011.07.010
关键词
Diabatic potentials; Adiabatic potentials; Dipole moments; Ionic limit; Pseudo-potential; Correlation; Full valence CI approach; Spectroscopic constants; Potential energy curves
For all states dissociating below the ionic limit Li K+, we perform an adiabatic and diabatic study for (1)Sigma(+) electronic states dissociating into K (4s, 4p, 4d, 5s, 5p, 5d, 6s) + Li (2s, 2p, 3s). Furthermore, we present the adiabatic results for the 1-11 (3)Sigma, 1-8 (1,3) Pi and 1-4 (1,3)Delta states. The present calculations on the KLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. The calculations rely on an ab initio pseudo-potential, Core Polarization Potential operators for the core-valence correlation and full valence CI approaches, combined to an efficient diabatization procedure. For the low-lying states, our spectroscopic constants and vibrational level spacing are in good agreement with the available experimental data. Diabatic potentials and permanent dipole moments are analyzed, revealing the strong imprint of the ionic state in the (1)Sigma(+) adiabatic states. (C) 2011 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据