AsO+同位素离子X2+和A2电子态的多参考组态相互作用方法研究

王杰敏; 张蕾; 施德恒; 朱遵略; 孙金锋

doi:10.7498/aps.61.153105

摘要

采用包含Davidson修正多参考组态相互作用(MRCI)方法结合价态范围内的最大相关一致基As/aug-cc-pV5Z和O/aug-cc-pV6Z, 计算了AsO+ (X2+)和AsO+(A2)的势能曲线. 利用AsO+离子的势能曲线在同位素质量修正的基础上, 拟合出了同位素离子75As16O+和75As18O+的两个电子态光谱常数. 对于X2+态的主要同位素离子75As16O+, 其光谱常数Re, e, exe, Be和e分别为 0.15770 nm, 1091.07 cm-1, 5.02017 cm-1, 0.514826 cm-1和0.003123 cm-1; 对于A2态的主要同位素离子75As16O+, 其Te, Re, e, exe, Be和e分别为5.248 eV, 0.16982 nm, 776.848 cm-1, 6.71941 cm-1, 0.443385 cm-1和0.003948 cm-1. 这些数据与已有的实验结果均符合很好. 通过求解核运动的径向薛定谔方程, 找到了J=0时AsO+(X2+)和AsO+(A2)的前20个振动态. 对于每一振动态, 还分别计算了它的振动能级、转动惯量及离心畸变常数, 并进行了同位素质量修正, 得到各同位素离子的分子常数. 这些结果与已有的实验值非常一致. 本文对于同位素离子75As16O+(X1+), 75As18O+(X1+), 75As16O+(A1)和75As16O+(A1)的光谱常数和分子常数属首次报导.

关键词:

AsO+ /
同位素 /
势能曲线 /
光谱常数

Abstract

The potential energy curves (PECs) of AsO+(X2+) and AsO+(A2) are investigated using the full valence complete active space self-consistent field (CASSCF) method through the highly accurate valence internally contracted multireference configuration interaction approach including Davidson correction (MRCI+Q). In the present calculations, the basis sets for As and O are aug-cc-pV5Z and aug-cc-pV6Z respectively. The spectroscopic parameters of the isotopes 75As16O+ and 75As18O+ are determined. The present values of Re, e, exe, e and Be for 75As16O+ (X2+) are 0.15770 nm, 1091.07 cm-1, 5.02017 cm-1, 0.514826 cm-1 and 0.003123 cm-1, respectively; the present values of Te, Re, e, exe, e and Be for 75As16O+ (A2) are 5.248 eV, 0.16982 nm, 776.848 cm-1, 6.71941 cm-1, 0.443385 cm-1 and 0.003948 cm-1, respectively, which are compared with those reported by previous investigations in the literature. And the comparison shows that excellent agreement exists between the present results and the experimentsal ones. With the PECs of AsO+ (X2+) and AsO+ (A2) determined here, the first 20 vibrational states for each electronic state are determined when the rotational quantum number J equals zero (J =0). For each vibrational state, the vibrational level G(v ), inertial rotation constant Bv and centrifugal distortion constant Dv are evaluated when J=0, which are in good accord ance with the available experimental data.

Keywords:

作者及机构信息

1.
洛阳师范学院物理与电子信息学院, 洛阳 471022;

2.
河南师范大学物理与信息工程学院, 新乡 453007

基金项目: 国家自然科学基金(批准号: 41074124), 河南省科技厅基础研究项目(批准号: 122300410331)和河南省教育厅自然科学研究计划(批准号: 12A140009)资助的课题.

Authors and contacts

1.
College of Physics & Electronic Information, Luoyang Normal College, Luoyang 471022, China;

2.
College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 41074124), and the Program for Science Technology of Henan (Grant Nos. 122300410331 and 12A140009).

参考文献

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[4]	Werner H J, Rosmus P 1982 J. Mol. Spectrosc. 96 362
[5]	Partridge H, Langhoff S R, Bauschlicher C W Jr. 1990 Chem. Phys. Lett. 170 13
[6]	Ehresmann A, Kielich W, Werner L, Demekhin Ph V, Omel'yanenko D V, Sukhorukov V L, Schartner K H, Schmoranzer H 2007 Eur. Phys. J. D 45 235
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[12]	Rao D V K, Rao P T 1969 Curr. Sci. 38 384
[13]	Lakshman S V J, Rao T V R 1971 J. Phys. B: At. Mol. Phys. 4 269
[14]	Huber K P, Herzberg G 1979 Molecular spectra and molecular structure. (Vol.4) Constants of diatomic molecules (New York: Van Nostrand Reinhold) p46
[15]	Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[16]	Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[17]	Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 J. Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰, 程新路, 唐海燕, 王全武, 苏欣纺 2010 物理学报 59 4556]
[18]	Werner H J, Knowles P J 1985 J. Chem. Phys. 82 5053
[19]	Knowles P J, Werner H J 1985 Chem. Phys. Lett. 115 259
[20]	Wang X Q, Yang C L, Su T, Wang M S 2009 Acta. Phys. Sin. 58 6873 (in Chinese) [王新强, 杨传路, 苏涛, 王美山 2009 物理学报 58 6873]
[21]	Metropoulos A, Papakondylis A, Mavridis A 2003 J. Chem. Phys. 119 5981
[22]	de Brouckére G 1999 J. Phys. B: At. Mol. Opt. Phys. 32 5415
[23]	Woon D E, Dunning T H 1994 J. Chem. Phys. 101 8877
[24]	de Brouckére G, Feller D, Brion J 1994 J. Phys. B: At. Mol. Opt. Phys. 27 1657
[25]	Wang J M, Sun J F, Shi D H 2010 Chin. Phys. B 19 113404
[26]	Zhang X N, Shi D H, Zhang J P, Zhu Z L, Sun J F 2010 Chin. Phys. B 19 053401
[27]	Bai F J, Yang C L, Qian Q, Zhang L 2009 Chin. Phys. B 18 549
[28]	Wilson A K, Woon D E, Peterson K A, Dunning T H 1999 J. Chem. Phys. 110 7667
[29]	Krogh J W, Lindh R, Malmqvist P Å, Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4, Lund University
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施引文献

[1]	Albritton D L, Schmeltekopf A L, Zare R N 1979 J. Chem. Phys. 71 3271
[2]	Cosby P C, Helm H 1981 J. Chem. Phys. 75 3882
[3]	Reddy R R, Ahammed Y N, Basha D B, Narasimhulu K, Reddy L S S and Gopal K R 2006 J. Quant. Spectrosc. & Radiat. Transfer 97 344
[4]	Werner H J, Rosmus P 1982 J. Mol. Spectrosc. 96 362
[5]	Partridge H, Langhoff S R, Bauschlicher C W Jr. 1990 Chem. Phys. Lett. 170 13
[6]	Ehresmann A, Kielich W, Werner L, Demekhin Ph V, Omel'yanenko D V, Sukhorukov V L, Schartner K H, Schmoranzer H 2007 Eur. Phys. J. D 45 235
[7]	Lakshman S V J, Rao P T 1960 Indian. J. Phys. 34 278
[8]	Santaram C V V S N K, Rao P T 1962 Proc. Phys. Soc. 79 1093
[9]	Rao D V K, Rao P T 1970 J. Phys. B: At. Mol. Phys. 3 430
[10]	Lakshman S V J 1966 Proc. Phys. Soc. 89 774
[11]	Shanker R, Singh I S, Singh O N 1969 Can. J. Phys. 47 1601
[12]	Rao D V K, Rao P T 1969 Curr. Sci. 38 384
[13]	Lakshman S V J, Rao T V R 1971 J. Phys. B: At. Mol. Phys. 4 269
[14]	Huber K P, Herzberg G 1979 Molecular spectra and molecular structure. (Vol.4) Constants of diatomic molecules (New York: Van Nostrand Reinhold) p46
[15]	Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[16]	Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[17]	Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 J. Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰, 程新路, 唐海燕, 王全武, 苏欣纺 2010 物理学报 59 4556]
[18]	Werner H J, Knowles P J 1985 J. Chem. Phys. 82 5053
[19]	Knowles P J, Werner H J 1985 Chem. Phys. Lett. 115 259
[20]	Wang X Q, Yang C L, Su T, Wang M S 2009 Acta. Phys. Sin. 58 6873 (in Chinese) [王新强, 杨传路, 苏涛, 王美山 2009 物理学报 58 6873]
[21]	Metropoulos A, Papakondylis A, Mavridis A 2003 J. Chem. Phys. 119 5981
[22]	de Brouckére G 1999 J. Phys. B: At. Mol. Opt. Phys. 32 5415
[23]	Woon D E, Dunning T H 1994 J. Chem. Phys. 101 8877
[24]	de Brouckére G, Feller D, Brion J 1994 J. Phys. B: At. Mol. Opt. Phys. 27 1657
[25]	Wang J M, Sun J F, Shi D H 2010 Chin. Phys. B 19 113404
[26]	Zhang X N, Shi D H, Zhang J P, Zhu Z L, Sun J F 2010 Chin. Phys. B 19 053401
[27]	Bai F J, Yang C L, Qian Q, Zhang L 2009 Chin. Phys. B 18 549
[28]	Wilson A K, Woon D E, Peterson K A, Dunning T H 1999 J. Chem. Phys. 110 7667
[29]	Krogh J W, Lindh R, Malmqvist P Å, Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4, Lund University
[30]	González J L M Q Thompson D 1997 Comput. Phys. 11 514

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