Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Study on spectroscopic properties and molecular constants of the ground and excited states of AsCl free-radical

Zhu Zun-Lue Lang Jian-Hua Qiao Hao

Study on spectroscopic properties and molecular constants of the ground and excited states of AsCl free-radical

Zhu Zun-Lue, Lang Jian-Hua, Qiao Hao
PDF
Get Citation
  • The dissociation limit of AsCl free-radical is correctly determined based on group theory and atomic and molecular statics. Potential energy curves (PECs) for the ground state and several low-lying electronic excited states of AsCl free-radical are calculated using the multi-reference configuration interaction method with the basis set of aug-cc-pV5Z where the Davidson correction is considered as an approximation to full CI. Separation parameters (Re, e, ee, D0, De, Be and e) are evaluated using the PEC of AsCl. Spectroscopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of AsCl free-radical, forty vibrational states of AsCl free-radical are predicted when J=0 by numerically solving the radial Schrdinger equation of nuclear notion. For each vibrational state, the vibrational levels and inertial rotation constants are reported.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61177092), and the Science and Technology Deveiopment Program of Henan Province, China ( Grant No. 092300410038).
    [1]

    Basco N, Yee K K 1967 J. Chem. Commun. 1255

    [2]

    Kruse H, Winter R, Fink E H, Wildt J, Zabel F 1984 Chem. Phys. Lett. 111 100

    [3]

    David R Urban, Jennifer Wilcox 2006 J. Phys. Chem. 110 5847

    [4]

    Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803

    [5]

    Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514

    [6]

    Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358

    [7]

    Dunning T H, Jr 1989 J. Chem. Phys. 90 1007

    [8]

    Zhu Z H 2007 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 2007 原子分子反应静力学 (北京: 科学出版社) 第39页]

    [9]

    Werner H J, Knowles P J, Lindh R, Manby F R, Schtz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hetzer G., Hrenar T, Knizia G., Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Me yer W, Mura M E, Nicklass A, Palmieri P, Pflger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 A Package of ab Initio Programs

    [10]

    Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 861

    [11]

    Krogh J W, Lindh R, Malmqvist P A, Roos B O, Veryazov V, Widmark P O 2009 User Manual Molcas Version 7.4 (Lund: Lund University)

  • [1]

    Basco N, Yee K K 1967 J. Chem. Commun. 1255

    [2]

    Kruse H, Winter R, Fink E H, Wildt J, Zabel F 1984 Chem. Phys. Lett. 111 100

    [3]

    David R Urban, Jennifer Wilcox 2006 J. Phys. Chem. 110 5847

    [4]

    Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803

    [5]

    Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514

    [6]

    Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358

    [7]

    Dunning T H, Jr 1989 J. Chem. Phys. 90 1007

    [8]

    Zhu Z H 2007 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 2007 原子分子反应静力学 (北京: 科学出版社) 第39页]

    [9]

    Werner H J, Knowles P J, Lindh R, Manby F R, Schtz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hetzer G., Hrenar T, Knizia G., Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Me yer W, Mura M E, Nicklass A, Palmieri P, Pflger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 A Package of ab Initio Programs

    [10]

    Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 861

    [11]

    Krogh J W, Lindh R, Malmqvist P A, Roos B O, Veryazov V, Widmark P O 2009 User Manual Molcas Version 7.4 (Lund: Lund University)

  • [1] Wei Hong-Yuan, Xiong Xiao-Ling, Liu Guo-Ping, Luo Shun-Zhong. Spectroscopic parameters and potential energy function of the ground state of TiO (X 3 Δr). Acta Physica Sinica, 2011, 60(6): 063401. doi: 10.7498/aps.60.063401
    [2] Xu Yong-Qiang, Peng Wei-Cheng, Wu Hua. Structures and potential energy functions of the ground states of YH,YD,YT molecules. Acta Physica Sinica, 2012, 61(4): 043105. doi: 10.7498/aps.61.043105
    [3] Xiong Xiao-Ling, Wei Hong-Yuan, Chen Wen. Structure and potential energy function for the ground state (X2)of TiN molecule. Acta Physica Sinica, 2012, 61(1): 013401. doi: 10.7498/aps.61.013401
    [4] Xu Guo-Liang, Lü Wen-Jing, Xiao Xiao-Hong, Zhang Xian-Zhou, Liu Yu-Fang, Zhu Zun-Lue, Sun Jin-Feng. Study on the potential energy function for the ground state (X1Σ+)of SiO molecule by density functional theory. Acta Physica Sinica, 2008, 57(12): 7577-7580. doi: 10.7498/aps.57.7577
    [5] Zhao Jun, Zeng Hui, Zhu Zheng-He. The structure and analytical potential energy function of the ground state of HNO molecule. Acta Physica Sinica, 2011, 60(11): 113102. doi: 10.7498/aps.60.113102
    [6] Gao Tao, Wang Ling, Du Quan, Shen Xiao-Hong. Study on potential energy functions and spectrum constants of VOn±(n=0,1,2). Acta Physica Sinica, 2006, 55(12): 6308-6314. doi: 10.7498/aps.55.6308
    [7] Zhu Ji-Liang, Ren Ting-Qi, Wang Qing-Mei. Spectroscopic parameters and potential energy function of the ground state of ArH. Acta Physica Sinica, 2009, 58(3): 1544-1547. doi: 10.7498/aps.58.1544
    [8] Chen Xiao-Hong, Jiang Yan, Liu Yi-Rong, Wang Ling, Du Quan, Wang Hong-Yan. Structure and analytic potential energy function of the molecules TiO, O2 and TiO2. Acta Physica Sinica, 2012, 61(1): 013101. doi: 10.7498/aps.61.013101
    [9] Li Song, Han Li-Bo, Chen Shan-Jun, Duan Chuan-Xi. Potential energy function and spectroscopic parameters of SN- molecular ion. Acta Physica Sinica, 2013, 62(11): 113102. doi: 10.7498/aps.62.113102
    [10] Zhu Zun-Lüe, Lang Jian-Hua, Qiao Hao. Spectroscopic properties and molecular constants of the ground and excited states of SF molecule. Acta Physica Sinica, 2013, 62(16): 163103. doi: 10.7498/aps.62.163103
  • Citation:
Metrics
  • Abstract views:  545
  • PDF Downloads:  397
  • Cited By: 0
Publishing process
  • Received Date:  19 December 2012
  • Accepted Date:  24 February 2013
  • Published Online:  05 June 2013

Study on spectroscopic properties and molecular constants of the ground and excited states of AsCl free-radical

  • 1. College of Physics and electronic Engineering, Henan Normal University, Xinxiang 453007, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 61177092), and the Science and Technology Deveiopment Program of Henan Province, China ( Grant No. 092300410038).

Abstract: The dissociation limit of AsCl free-radical is correctly determined based on group theory and atomic and molecular statics. Potential energy curves (PECs) for the ground state and several low-lying electronic excited states of AsCl free-radical are calculated using the multi-reference configuration interaction method with the basis set of aug-cc-pV5Z where the Davidson correction is considered as an approximation to full CI. Separation parameters (Re, e, ee, D0, De, Be and e) are evaluated using the PEC of AsCl. Spectroscopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of AsCl free-radical, forty vibrational states of AsCl free-radical are predicted when J=0 by numerically solving the radial Schrdinger equation of nuclear notion. For each vibrational state, the vibrational levels and inertial rotation constants are reported.

Reference (11)

Catalog

    /

    返回文章
    返回