Low-lying electronic states of CuN calculated by MRCI method

doi:10.1088/1674-1056/25/10/103103

中国物理B ›› 2016, Vol. 25 ›› Issue (10): 103103-103103.doi: 10.1088/1674-1056/25/10/103103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Low-lying electronic states of CuN calculated by MRCI method

Shu-Dong Zhang(张树东), Chao Liu(刘超)

Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu 273165, China

收稿日期:2016-04-12 修回日期:2016-06-01 出版日期:2016-10-05 发布日期:2016-10-05
通讯作者: Shu-Dong Zhang E-mail:zhangsd2@126.com

Low-lying electronic states of CuN calculated by MRCI method

Shu-Dong Zhang(张树东), Chao Liu(刘超)

Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu 273165, China

Received:2016-04-12 Revised:2016-06-01 Online:2016-10-05 Published:2016-10-05
Contact: Shu-Dong Zhang E-mail:zhangsd2@126.com

摘要/Abstract

摘要： The high accuracy ab initio calculation method of multi-reference configuration interaction (MRCI) is used to compute the low-lying eight electronic states of CuN. The potential energy curves (PECs) of the X³Σ^-, 1³Π, 2³Σ^-, 1³Δ, 1¹Δ, 1¹Σ^-, 1¹Π, and ⁵Σ^- in a range of R=0.1 nm-0.5 nm are obtained and they are goodly asymptotes to the Cu(²S_g )+N(⁴S_u) and Cu(²S_g)+N(²D_u) dissociation limits. All the possible vibrational levels, rotational constants, and spectral constants for the six bound states of X³Σ^-, 1³Π, 2³Σ^-, 1¹Δ, 1¹Σ^-, and 1¹Π are obtained by solving the radial Schrödinger equation of nuclear motion with Le Roy provided Level8.0 program. Also the transition dipole moments from the ground state X³Σ^- to the excited states 1³Π and 2³Σ^- are calculated and the result indicates that the 2³Σ^--X³Σ ^- transition has much higher transition dipole moment than the 1³Π-X³Σ^- transition even though the 1³Π state is much lower in energy than the 2³Σ^- state.

关键词: CuN, electronic excited states, MRCI calculation, potential energy curves, vibrational levels, spectroscopic constants, transition dipole moment

Abstract: The high accuracy ab initio calculation method of multi-reference configuration interaction (MRCI) is used to compute the low-lying eight electronic states of CuN. The potential energy curves (PECs) of the X³Σ^-, 1³Π, 2³Σ^-, 1³Δ, 1¹Δ, 1¹Σ^-, 1¹Π, and ⁵Σ^- in a range of R=0.1 nm-0.5 nm are obtained and they are goodly asymptotes to the Cu(²S_g )+N(⁴S_u) and Cu(²S_g)+N(²D_u) dissociation limits. All the possible vibrational levels, rotational constants, and spectral constants for the six bound states of X³Σ^-, 1³Π, 2³Σ^-, 1¹Δ, 1¹Σ^-, and 1¹Π are obtained by solving the radial Schrödinger equation of nuclear motion with Le Roy provided Level8.0 program. Also the transition dipole moments from the ground state X³Σ^- to the excited states 1³Π and 2³Σ^- are calculated and the result indicates that the 2³Σ^--X³Σ ^- transition has much higher transition dipole moment than the 1³Π-X³Σ^- transition even though the 1³Π state is much lower in energy than the 2³Σ^- state.

Key words: CuN, electronic excited states, MRCI calculation, potential energy curves, vibrational levels, spectroscopic constants, transition dipole moment

中图分类号: (Potential energy surfaces for ground electronic states)

31.50.Bc

31.50.Df (Potential energy surfaces for excited electronic states) 31.15.vn (Electron correlation calculations for diatomic molecules)

张树东, 刘超. Low-lying electronic states of CuN calculated by MRCI method[J]. 中国物理B, 2016, 25(10): 103103-103103.

Shu-Dong Zhang(张树东), Chao Liu(刘超). Low-lying electronic states of CuN calculated by MRCI method[J]. Chin. Phys. B, 2016, 25(10): 103103-103103.

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Low-lying electronic states of CuN calculated by MRCI method

Low-lying electronic states of CuN calculated by MRCI method

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