Further investigations of the low-lying electronic states of AsO+ radical

doi:10.1088/1674-1056/22/10/103102

中国物理B ›› 2013, Vol. 22 ›› Issue (10): 103102-103102.doi: 10.1088/1674-1056/22/10/103102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Further investigations of the low-lying electronic states of AsO⁺ radical

朱遵略, 乔浩, 郎建华, 孙金锋

College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China

收稿日期:2013-04-10 修回日期:2013-05-18 出版日期:2013-08-30 发布日期:2013-08-30
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11274097 and 61275132) and the Natural Science Foundation of Henan Province, China (Grant No. 2008A140008).

Further investigations of the low-lying electronic states of AsO⁺ radical

Zhu Zun-Lue (朱遵略), Qiao Hao (乔浩), Lang Jian-Hua (郎建华), Sun Jin-Feng (孙金锋)

College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China

Received:2013-04-10 Revised:2013-05-18 Online:2013-08-30 Published:2013-08-30
Contact: Zhu Zun-Lue E-mail:zl-zhu@htu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11274097 and 61275132) and the Natural Science Foundation of Henan Province, China (Grant No. 2008A140008).

摘要/Abstract

摘要： The high level quantum chemistry ab inito multi-reference configuration interaction (MRCI) method with large V5Z basis set is used to calculate the spectroscopic properties of the 15 Λ-S electronic states (X¹Σ⁺, A¹Π, ¹Δ, ¹Σ^-, ³Σ⁺, ³Π, ³Δ, ³Σ^-, ⁵Σ⁺, ⁵Π, ⁵Δ, ¹Π (II), ⁵Σ⁺ (II), ¹Π (III), and ¹Π (IV)) of AsO⁺ radical correlated to the dissociation limit As⁺(³P_g)+O(³P_g) and As⁺(¹D_g)+O(¹D_g). In order to obtain better potential curves and more accurate spectroscopic properties, the Davidson modification is taken into account. With the potential energy curves (PECs) determined here, vibrational levels G(v) and inertial rotation constants B_v are computed for all the bound electronic states when the rotational quantum number J equals zero (J=0). Except for the states X¹Σ⁺, A¹Π, it is the first time that the multi-reference configuration calculation has been used on the 13 Λ-S electronic states of the AsO⁺ radical. The potential energy curves of all the Λ-S electronic states are depicted according to the avoided crossing rule of the same symmetry. Spin-orbit coupling effect (SOC) is introduced into the states X¹Σ⁺, A¹Π, ³Π to consider its effects on the spectroscopic properties. Transition dipole moments (TDMs) from A¹Π₁,³Π₁ states to the ground state X¹Σ₀₊⁺ are predicted as well.

关键词: MRCI (+Q), spin-orbit coupling effect (SOC), potential energy curves (PECs), spectroscopic constants

Abstract: The high level quantum chemistry ab inito multi-reference configuration interaction (MRCI) method with large V5Z basis set is used to calculate the spectroscopic properties of the 15 Λ-S electronic states (X¹Σ⁺, A¹Π, ¹Δ, ¹Σ^-, ³Σ⁺, ³Π, ³Δ, ³Σ^-, ⁵Σ⁺, ⁵Π, ⁵Δ, ¹Π (II), ⁵Σ⁺ (II), ¹Π (III), and ¹Π (IV)) of AsO⁺ radical correlated to the dissociation limit As⁺(³P_g)+O(³P_g) and As⁺(¹D_g)+O(¹D_g). In order to obtain better potential curves and more accurate spectroscopic properties, the Davidson modification is taken into account. With the potential energy curves (PECs) determined here, vibrational levels G(v) and inertial rotation constants B_v are computed for all the bound electronic states when the rotational quantum number J equals zero (J=0). Except for the states X¹Σ⁺, A¹Π, it is the first time that the multi-reference configuration calculation has been used on the 13 Λ-S electronic states of the AsO⁺ radical. The potential energy curves of all the Λ-S electronic states are depicted according to the avoided crossing rule of the same symmetry. Spin-orbit coupling effect (SOC) is introduced into the states X¹Σ⁺, A¹Π, ³Π to consider its effects on the spectroscopic properties. Transition dipole moments (TDMs) from A¹Π₁,³Π₁ states to the ground state X¹Σ₀₊⁺ are predicted as well.

Key words: MRCI (+Q), spin–orbit coupling effect (SOC), potential energy curves (PECs), spectroscopic constants

中图分类号: (Potential energy surfaces)

31.50.-x

34.20.-b (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions) 31.15.A- (Ab initio calculations) 33.15.Mt (Rotation, vibration, and vibration-rotation constants)

朱遵略, 乔浩, 郎建华, 孙金锋. Further investigations of the low-lying electronic states of AsO⁺ radical[J]. 中国物理B, 2013, 22(10): 103102-103102.

Zhu Zun-Lue (朱遵略), Qiao Hao (乔浩), Lang Jian-Hua (郎建华), Sun Jin-Feng (孙金锋). Further investigations of the low-lying electronic states of AsO⁺ radical[J]. Chin. Phys. B, 2013, 22(10): 103102-103102.

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Further investigations of the low-lying electronic states of AsO⁺ radical

Further investigations of the low-lying electronic states of AsO⁺ radical

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