Electric dipole moment function and line intensities for the ground state of carbon monxide

doi:10.1088/1674-1056/24/8/083102

中国物理B ›› 2015, Vol. 24 ›› Issue (8): 83102-083102.doi: 10.1088/1674-1056/24/8/083102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Electric dipole moment function and line intensities for the ground state of carbon monxide

陈华君^a, 吴杰^b, 刘浩^b, 程新路^a

a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
b Science and Technology on Optical Radiation Laboratory, Beijing 100854, China

收稿日期:2014-11-28 修回日期:2015-03-22 出版日期:2015-08-05 发布日期:2015-08-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11374217 and 11474207).

Electric dipole moment function and line intensities for the ground state of carbon monxide

Chen Hua-Jun (陈华君)^a, Wu Jie (吴杰)^b, Liu Hao (刘浩)^b, Cheng Xin-Lu (程新路)^a

a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
b Science and Technology on Optical Radiation Laboratory, Beijing 100854, China

Received:2014-11-28 Revised:2015-03-22 Online:2015-08-05 Published:2015-08-05
Contact: Cheng Xin-Lu E-mail:chengxl@scu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11374217 and 11474207).

摘要/Abstract

摘要： An accurate electric dipole moment function (EDMF) is obtained for the carbon monoxide (CO) molecule (X¹Σ⁺) by fitting the experimental rovibrational transitional moments. Additionally, an accurate ab initio EDMF is found using the highly accurate, multi-reference averaged coupled-pair functional (ACPF) approach with the basis set, aug-cc-pV6Z, and a finite-field with ± 0.005 a.u. (The unit a.u. is the abbreviation of atomic unit). This ab initio EDMF is very consistent with the fitted ones. The vibrational transition matrix moments and the Herman–Wallis factors, calculated with the Rydberg–Klein–Rees (RKR) potential and the fitted and ab initio EDMFs, are compared with experimental measurements. The consistency of these line intensities with the high-resolution transmission (HITRAN) molecular database demonstrates the improved accuracy of the fitted and ab initio EDMFs derived in this work.

关键词: electric dipole moment, vibrational transition matrix moments, Herman–, Wallis factors, line intensities

Abstract: An accurate electric dipole moment function (EDMF) is obtained for the carbon monoxide (CO) molecule (X¹Σ⁺) by fitting the experimental rovibrational transitional moments. Additionally, an accurate ab initio EDMF is found using the highly accurate, multi-reference averaged coupled-pair functional (ACPF) approach with the basis set, aug-cc-pV6Z, and a finite-field with ± 0.005 a.u. (The unit a.u. is the abbreviation of atomic unit). This ab initio EDMF is very consistent with the fitted ones. The vibrational transition matrix moments and the Herman–Wallis factors, calculated with the Rydberg–Klein–Rees (RKR) potential and the fitted and ab initio EDMFs, are compared with experimental measurements. The consistency of these line intensities with the high-resolution transmission (HITRAN) molecular database demonstrates the improved accuracy of the fitted and ab initio EDMFs derived in this work.

Key words: electric dipole moment, vibrational transition matrix moments, Herman–Wallis factors, line intensities

中图分类号: (Ab initio calculations)

31.15.A-

31.50.Bc (Potential energy surfaces for ground electronic states) 33.20.Ea (Infrared spectra) 33.20.Vq (Vibration-rotation analysis)

陈华君, 吴杰, 刘浩, 程新路. Electric dipole moment function and line intensities for the ground state of carbon monxide[J]. 中国物理B, 2015, 24(8): 83102-083102.

Chen Hua-Jun (陈华君), Wu Jie (吴杰), Liu Hao (刘浩), Cheng Xin-Lu (程新路). Electric dipole moment function and line intensities for the ground state of carbon monxide[J]. Chin. Phys. B, 2015, 24(8): 83102-083102.

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Electric dipole moment function and line intensities for the ground state of carbon monxide

Electric dipole moment function and line intensities for the ground state of carbon monxide

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