All-electron spin-orbit configuration interaction study on the valence and low-lying Rydberg electronic states of GeH

被引:13
作者
Li, Rui [1 ,2 ]
Zhai, Zhen [3 ]
Zhang, Xiaomei [1 ]
Jin, Mingxing [1 ]
Xu, Haifeng [1 ]
Yan, Bing [1 ]
机构
[1] Jilin Univ, Inst Atom & Mol Phys, Changchun 130012, Peoples R China
[2] Qiqihar Univ, Coll Sci, Dept Phys, Qiqihar 161006, Peoples R China
[3] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Lab Opt Phys, Beijing 100190, Peoples R China
基金
中国国家自然科学基金;
关键词
GeH; Spin-orbit coupling; Avoided crossing; Predissociation; Spectroscopic parameters; CORRELATED MOLECULAR CALCULATIONS; POTENTIAL-ENERGY SURFACES; DIODE-LASER SPECTROSCOPY; GAUSSIAN-BASIS SETS; DIPOLE-MOMENTS; AB-INITIO; ACCURATE DESCRIPTION; INFRARED-SPECTRUM; EXCITED-STATES; ION CHEMISTRY;
D O I
10.1016/j.jqsrt.2015.02.009
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Germanium monohydride (GeH), an important radical for the growth of semiconductor germanium film, has received much attention. However, the electronic structure and spectroscopic properties of low-lying excited states of the radical have not been well understood, especially the coupling between different electronic states. In this work, eight Lambda-S valence states and four low-lying Lambda-S Rydberg states correlated to the four lowest dissociation limits of GeH are investigated by employing the multireference configuration interaction method. With the inclusion of spin-orbit coupling effect, there are 24 Omega states generated from 12 Lambda-S states. On the basis of computed potential energy curves of the Lambda-S and Omega states, the spectroscopic parameters of bound states are evaluated, which demonstrate that the first Rydberg state 3(2)Sigma(+) located at 5.12 eV is exactly the B-2 Sigma(+) state tentatively assigned by experiment. With the help of the calculated spin-orbit matrix elements, the predissociation mechanism of A(2)Delta state is investigated, which may interpret the fact that V > 2 vibrational levels of A(2)Delta state are difficult to be detected in experiment. Finally, the transition dipole moments and the radiative lifetimes of several vibrational levels of A(2)Delta and a(4)Sigma(-) states are calculated. (C) 2015 Elsevier Ltd. All rights reserved.
引用
收藏
页码:42 / 53
页数:12
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