Multireference calculation of lifetime of A2Пu state in nitrogen-molecule cation

doi:10.1088/1674-1056/19/3/033303

中国物理B ›› 2010, Vol. 19 ›› Issue (3): 33303-033303.doi: 10.1088/1674-1056/19/3/033303

Multireference calculation of lifetime of A²П_u state in nitrogen-molecule cation

闫冰, 冯伟

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

收稿日期:2009-05-22 修回日期:2009-06-02 出版日期:2010-03-15 发布日期:2010-03-15
基金资助:
Project supported by the National Natural Science Foundation of China(Grant No.~10604022).

Multireference calculation of lifetime of A²$\Pi$_u state in nitrogen-molecule cation

Yan Bing(闫冰)^† and Feng Wei(冯伟)

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2009-05-22 Revised:2009-06-02 Online:2010-03-15 Published:2010-03-15
Supported by:
Project supported by the National Natural Science Foundation of China(Grant No.~10604022).

摘要/Abstract

摘要： This paper utilizes multireference configuration interaction theory to calculate the lifetime of A²\Pi _{\rm u} state for nitrogen molecular ion N_{2}^{ + }. It obtains the transition moment function for A²\Pi _{\rm u} \to x²\Sigma _g^{ + }, Franck--Condon factors between vibrational levels of the two states. The calculated lifetimes are 16.81, 14.62, 13.10, 12.18, 11.40, and 11.64~μ s for v'=0, 1, 2, 3, 4, 5 vibrational levels of A²\Pi _{\rm u} state, respectively, which are in excellent agreement with available experimental values.

Abstract: This paper utilizes multireference configuration interaction theory to calculate the lifetime of A²$\Pi_{\rm u}$ state for nitrogen molecular ion N$_{2}^{+}$. It obtains the transition moment function for A²$\Pi_{\rm u} \to $ X² $\Sigma_{\rm g}^{+}$, Franck--Condon factors between vibrational levels of the two states. The calculated lifetimes are 16.81, 14.62, 13.10, 12.18, 11.40, and 11.64 μs for $v'$ = 0, 1, 2, 3, 4, 5 vibrational levels of A²$\Pi_{\rm u}$ state, respectively, which are in excellent agreement with available experimental values.

Key words: lifetime, Franck--Condon factor, nitrogen molecular ion

中图分类号: (Oscillator and band strengths, lifetimes, transition moments, and Franck-Condon factors)

33.70.Ca

33.20.Tp (Vibrational analysis) 31.15.vn (Electron correlation calculations for diatomic molecules) 31.15.A- (Ab initio calculations)

闫冰, 冯伟. Multireference calculation of lifetime of A²П_u state in nitrogen-molecule cation[J]. 中国物理B, 2010, 19(3): 33303-033303.

Yan Bing(闫冰) and Feng Wei(冯伟) . Multireference calculation of lifetime of A²$\Pi$_u state in nitrogen-molecule cation[J]. Chin. Phys. B, 2010, 19(3): 33303-033303.

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Multireference calculation of lifetime of A²П_u state in nitrogen-molecule cation

Multireference calculation of lifetime of A²$\Pi$_u state in nitrogen-molecule cation

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