Vibronic spectra of aluminium monochloride relevant to circumstellar molecule

doi:10.1088/1674-1056/ab6c46

中国物理B ›› 2020, Vol. 29 ›› Issue (3): 33102-033102.doi: 10.1088/1674-1056/ab6c46

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Vibronic spectra of aluminium monochloride relevant to circumstellar molecule

Jian-Gang Xu(徐建刚), Cong-Ying Zhang(张聪颖), Yun-Guang Zhang(张云光)

School of Science, Xi'an University of Posts and Telecommunications, Xi'an 710121, China

收稿日期:2019-11-08 修回日期:2020-01-13 出版日期:2020-03-05 发布日期:2020-03-05
通讯作者: Yun-Guang Zhang E-mail:zygsr2010@163.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 61705182).

Vibronic spectra of aluminium monochloride relevant to circumstellar molecule

Jian-Gang Xu(徐建刚), Cong-Ying Zhang(张聪颖), Yun-Guang Zhang(张云光)

School of Science, Xi'an University of Posts and Telecommunications, Xi'an 710121, China

Received:2019-11-08 Revised:2020-01-13 Online:2020-03-05 Published:2020-03-05
Contact: Yun-Guang Zhang E-mail:zygsr2010@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 61705182).

摘要/Abstract

摘要： The A¹Π→X¹Σ⁺ transition system of aluminium monochloride is determined by using ab initio quantum chemistry. Based on the multi-reference configuration interaction method in conjugate to the Davidson correction (MRCI+Q), the potential energy curves (PECs) of the three electronic states are obtained. Transition dipole moments (TDMs) and the vibrational energy levels are studied by employing the aug-cc-pwCV5Z-DK basis set with 4220-active space. The rovibrational constants are first determined from the analytic potential by solving the rovibrational Schrödinger equation, and then the spectroscopic constants are determined by fitting the vibrational levels, and these values are well consistent with the experimental data. The effect of spin-orbit coupling (SOC) on the spectra and vibrational properties are evaluated. The results show that the SOC effect has almost no influence on the spectroscopic constants of AlCl molecules. For the A¹Π→X¹Σ⁺ transition, the highly diagonalized Frank-Condon factor (FCF) is f₀₀ =0.9988. Additionally, Einstein coefficients and radiative lifetimes are studied, where the vibrational bands include ν^"=0-19→ν^'=0-9. The ro-vibrational intensity is calculated at a temperature of 296 K, which can have certain astrophysical applications. At present, there is no report on the calculation of AlCl ro-vibrational intensity, so we hope that our results will be useful in analyzing the interstellar AlCl based on the absorption from A¹Π→X¹Σ⁺.

关键词: spectroscopic constants, radiative lifetime, Franck-Condon factor, transition intensity

Abstract: The A¹Π→X¹Σ⁺ transition system of aluminium monochloride is determined by using ab initio quantum chemistry. Based on the multi-reference configuration interaction method in conjugate to the Davidson correction (MRCI+Q), the potential energy curves (PECs) of the three electronic states are obtained. Transition dipole moments (TDMs) and the vibrational energy levels are studied by employing the aug-cc-pwCV5Z-DK basis set with 4220-active space. The rovibrational constants are first determined from the analytic potential by solving the rovibrational Schrödinger equation, and then the spectroscopic constants are determined by fitting the vibrational levels, and these values are well consistent with the experimental data. The effect of spin-orbit coupling (SOC) on the spectra and vibrational properties are evaluated. The results show that the SOC effect has almost no influence on the spectroscopic constants of AlCl molecules. For the A¹Π→X¹Σ⁺ transition, the highly diagonalized Frank-Condon factor (FCF) is f₀₀ =0.9988. Additionally, Einstein coefficients and radiative lifetimes are studied, where the vibrational bands include ν^"=0-19→ν^'=0-9. The ro-vibrational intensity is calculated at a temperature of 296 K, which can have certain astrophysical applications. At present, there is no report on the calculation of AlCl ro-vibrational intensity, so we hope that our results will be useful in analyzing the interstellar AlCl based on the absorption from A¹Π→X¹Σ⁺.

Key words: spectroscopic constants, radiative lifetime, Franck-Condon factor, transition intensity

中图分类号: (Ab initio calculations)

31.15.A-

37.10.Mn (Slowing and cooling of molecules) 87.80.Cc (Optical trapping)

徐建刚, 张聪颖, 张云光. Vibronic spectra of aluminium monochloride relevant to circumstellar molecule[J]. 中国物理B, 2020, 29(3): 33102-033102.

Jian-Gang Xu(徐建刚), Cong-Ying Zhang(张聪颖), Yun-Guang Zhang(张云光). Vibronic spectra of aluminium monochloride relevant to circumstellar molecule[J]. Chin. Phys. B, 2020, 29(3): 33102-033102.

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Vibronic spectra of aluminium monochloride relevant to circumstellar molecule

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