Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

doi:10.1088/1674-1056/26/3/033101

中国物理B ›› 2017, Vol. 26 ›› Issue (3): 33101-033101.doi: 10.1088/1674-1056/26/3/033101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

Ming-Jie Wan(万明杰), Cheng-Guo Jin(金成国), You Yu(虞游), Duo-Hui Huang(黄多辉), Ju-Xiang Shao(邵菊香)

1 Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007, China;
2 College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China;
3 School of Physics and Electronic Engineering, Yibin University, Yibin 644007, China

收稿日期:2016-10-13 修回日期:2016-12-19 出版日期:2017-03-05 发布日期:2017-03-05
通讯作者: Ming-Jie Wan E-mail:wanmingjie1983@sina.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11647075), the Scientific Research Fund of Sichuan Provincial Education Department, China (Grant No. 14ZB0284), and the Scientific Research Key Project of Yibin University, China (Grant No. 2013QD09).

Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

Ming-Jie Wan(万明杰)¹, Cheng-Guo Jin(金成国)¹, You Yu(虞游)², Duo-Hui Huang(黄多辉)^1,3, Ju-Xiang Shao(邵菊香)^1,3

1 Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007, China;
2 College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China;
3 School of Physics and Electronic Engineering, Yibin University, Yibin 644007, China

Received:2016-10-13 Revised:2016-12-19 Online:2017-03-05 Published:2017-03-05
Contact: Ming-Jie Wan E-mail:wanmingjie1983@sina.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11647075), the Scientific Research Fund of Sichuan Provincial Education Department, China (Grant No. 14ZB0284), and the Scientific Research Key Project of Yibin University, China (Grant No. 2013QD09).

摘要/Abstract

摘要：

An ab initio calculations on the ground and low-lying excited states (X²Σ⁺, 2²Σ⁺, 3²Σ⁺, 1⁴Π, 2⁴Π, 1⁴Σ⁺, 2⁴Σ⁺, and 3⁴Σ⁺) of KBe molecule have been performed using multireference configuration interaction (MRCI) plus Davidson corrections (MRCI+Q) approach with all electron basis set aug-cc-pCV5Z-DK for Be and def2-AQZVPP-JKFI for K. The 3²Σ⁺, 1⁴Π, 2⁴Π, 1⁴Σ⁺, 2⁴Σ⁺, and 3⁴Σ⁺ states are investigated for the first time. Inner shell electron correlations are computed on the potential energy curves (PECs) calculations. The spectroscopic and molecular parameters are also predicted. In addition, The transition properties including transition dipole moment, Franck-Condon factors q_v'v'', Einstein coefficients A_v'v'', and the radiative lifetimes τ_v' for the 2²Σ⁺-X²Σ⁺, 3²Σ⁺-X²Σ⁺, and 2⁴Π-1⁴Π transitions are predicted at the same time.

关键词: potential energy curves, transition dipole moment, Franck-Condon factors, Einstein coefficients

Abstract:

Key words: potential energy curves, transition dipole moment, Franck-Condon factors, Einstein coefficients

中图分类号: (Ab initio calculations)

31.15.A-

31.15.V- (Electron correlation calculations for atoms, ions and molecules) 33.15.-e (Properties of molecules) 33.70.Ca (Oscillator and band strengths, lifetimes, transition moments, and Franck-Condon factors)

万明杰, 金成国, 虞游, 黄多辉, 邵菊香. Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule[J]. 中国物理B, 2017, 26(3): 33101-033101.

Ming-Jie Wan(万明杰), Cheng-Guo Jin(金成国), You Yu(虞游), Duo-Hui Huang(黄多辉), Ju-Xiang Shao(邵菊香). Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule[J]. Chin. Phys. B, 2017, 26(3): 33101-033101.

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Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

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