Study on spectroscopic parameters and molecular constants of HCl(X1∑+) molecule by using multireference configuration interaction approach

doi:10.1088/1674-1056/19/5/053401

中国物理B ›› 2010, Vol. 19 ›› Issue (5): 53401-053401.doi: 10.1088/1674-1056/19/5/053401

Study on spectroscopic parameters and molecular constants of HCl(X¹∑⁺) molecule by using multireference configuration interaction approach

张小妞, 施德恒, 张金平, 朱遵略, 孙金锋

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

收稿日期:2009-09-15 修回日期:2009-11-30 出版日期:2010-05-15 发布日期:2010-05-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10874064), and the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2008HASTIT008).

Study on spectroscopic parameters and molecular constants of HCl(X¹∑⁺) molecule by using multireference configuration interaction approach

Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒)^†, Zhang Jin-Ping(张金平), Zhu Zun-Lüe(朱遵略), and Sun Jin-Feng(孙金锋)

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

Received:2009-09-15 Revised:2009-11-30 Online:2010-05-15 Published:2010-05-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10874064), and the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2008HASTIT008).

摘要/Abstract

摘要： Equilibrium internuclear separations, harmonic frequencies and potential energy curves (PECs) of HCl($X^{1}\Sigma ^{ + })$ molecule are investigated by using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation-consistent basis sets in the valence range. The PECs are all fitted to the Murrell--Sorbie function, and they are used to accurately derive the spectroscopic parameters ($D_{\rm e}$, $D_{0}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e})$. Compared with the available measurements, the PEC obtained at the basis set, aug-cc-pV5Z, is selected to investigate the vibrational manifolds. The constants $D_{0}$, $D_{\rm e}$, $R_{\rm e}$, $\omega_{\rm e}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e}$ at this basis set are 4.4006~eV, 4.5845~eV, 0.12757~nm, 2993.33~cm$^{ - 1}$, 52.6273~cm$^{ - 1}$, 0.2981~cm$^{ - 1}$ and 10.5841~cm$^{ - 1}$, respectively, which almost perfectly conform to the available experimental results. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, by numerically solving the radial Schr\"{o}dinger equation of nuclear motion in the adiabatic approximation, a total of 21 vibrational levels are predicted. Complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced, which are in excellent agreement with the available Rydberg--Klein--Rees data. Most of these theoretical vibrational manifolds are reported for the first time to the best of our knowledge.

Abstract: Equilibrium internuclear separations, harmonic frequencies and potential energy curves (PECs) of HCl($X^{1}\Sigma ^{ + })$ molecule are investigated by using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation-consistent basis sets in the valence range. The PECs are all fitted to the Murrell--Sorbie function, and they are used to accurately derive the spectroscopic parameters ($D_{\rm e}$, $D_{0}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e})$. Compared with the available measurements, the PEC obtained at the basis set, aug-cc-pV5Z, is selected to investigate the vibrational manifolds. The constants $D_{0}$, $D_{\rm e}$, $R_{\rm e}$, $\omega_{\rm e}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e}$ at this basis set are 4.4006 eV, 4.5845 eV, 0.12757 nm, 2993.33 cm$^{ - 1}$, 52.6273 cm$^{ - 1}$, 0.2981 cm$^{ - 1}$ and 10.5841 cm$^{ - 1}$, respectively, which almost perfectly conform to the available experimental results. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, by numerically solving the radial Schr?dinger equation of nuclear motion in the adiabatic approximation, a total of 21 vibrational levels are predicted. Complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced, which are in excellent agreement with the available Rydberg--Klein--Rees data. Most of these theoretical vibrational manifolds are reported for the first time to the best of our knowledge.

Key words: dissociation energy, spectroscopic parameter, vibrational level, inertial rotation constant

中图分类号: (Vibrational analysis)

33.20.Tp

31.15.vn (Electron correlation calculations for diatomic molecules) 31.50.-x (Potential energy surfaces) 33.20.Sn (Rotational analysis)

张小妞, 施德恒, 张金平, 朱遵略, 孙金锋. Study on spectroscopic parameters and molecular constants of HCl(X¹∑⁺) molecule by using multireference configuration interaction approach[J]. 中国物理B, 2010, 19(5): 53401-053401.

Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒), Zhang Jin-Ping(张金平), Zhu Zun-Lüe(朱遵略), and Sun Jin-Feng(孙金锋). Study on spectroscopic parameters and molecular constants of HCl(X¹∑⁺) molecule by using multireference configuration interaction approach[J]. Chin. Phys. B, 2010, 19(5): 53401-053401.

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Study on spectroscopic parameters and molecular constants of HCl(X¹∑⁺) molecule by using multireference configuration interaction approach

Study on spectroscopic parameters and molecular constants of HCl(X¹∑⁺) molecule by using multireference configuration interaction approach

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