PH, PD和PT分子常数理论研究

王杰敏; 孙金锋; 施德恒; 朱遵略; 李文涛

doi:10.7498/aps.61.063104

摘要

采用内收缩多参考组态相互作用(MRCI)方法和包含Davidson修正(+Q) 的MRCI方法结合相关一致基aug-cc-pV5Z研究了PH (X3-, a1和A3)分子的势能曲线. 在同位素质量识别的基础上对势能曲线进行拟合, 得到PH, PD和PT分子各个电子态的光谱常数(Te, Re, e, exe, e和 Be). 通过与已有实验数据的比较发现, 本文的结果与实验结果非常一致. 对于PH, PD和PT分子的-电子态, 计算得到了J = 0时的前12个振动态. 对于每一个振动态, 还分别计算了它的振动能级、惯性转动常数和离心畸变常数. 与其他理论结果和实验数据进行比较可知, 本文的结果更精确、更完整. 文中PD和PT分子的光谱常数和分子常数均属首次报导.

关键词:

Abstract

The potential energy curves (PECs) of the PH (X3-, a1 and A3) are investigated by the highly accurate valence internally contracted multireference configuration interaction (MRCI) method and the MRCI method including the Davidson modification (+Q) in combination with the correlation-consistent basis sets, aug-cc-pV5Z. With these PECs obtained here, the spectroscopic parameters of three isotopologues, PH (X3-, a1 and A3), PD (X3-, a1 and A3) and PT (X3-, a1 and A3), are determined. These parameters are compared in detail with those previously reported in the literature, and agreement is found between the present results and the experimental data. The values of vibrational level G(), inertial rotation constant B and centrifugal distortion constant B for the first 12 vibrational levels of PH (X3 -), PD (X3 -) and PT (X3 -), are calculated when the rotational quantum number J equals zero, which are in agreement with the available measurements. Comparison with the available experimental data shows that the present molecular constants are accurate.

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

通信作者: 王杰敏, wangjiemin_1980@163.com

基金项目: 国家自然科学基金(批准号: 10874064)和河南省科技发展计划项目(批准号: 092300410189)资助的课题.

Authors and contacts

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

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

Corresponding author: Wang Jie-Min, wangjiemin_1980@163.com

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 10874064) and the Program for Science and Technology of Henan, China (Grant No. 092300410189).

参考文献

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[27]	Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[28]	Wang J M, Sun J F, Shi D H 2010 Chin. Phys. B 19 113404
[29]	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 58 6873]
[30]	Zhang X N, Shi D H, Sun J F, Zhu Z L 2010 Chin. Phys. B 19 013501
[31]	Liu H, Xing W, Shi D H, Zhu Z L, Sun J F 2011 Acta Phys. Sin. 60 043102 (in Chinese) [刘慧, 邢伟, 施德恒, 朱遵略, 孙金锋 2009 60 043102]
[32]	Liu H, Shi D H, Sun J F, Zhu Z L 2011 Acta Phys. Sin. 60 063101 (in Chinese) [刘慧, 施德恒, 孙金铎, 朱遵略 2011 60 063101]

施引文献

[1]	Theme L R, Anicich V G, Prasad S S, Huntress W T 1984 Astrophys. J. 280 139
[2]	Bruna P J, Hirsch G, Peyerimhoff S D 1981 Mol. Phys. 42 875
[3]	Park J K, Sun H 1992 Chem. Phys. Lett. 195 469
[4]	Nguyen C, Stefano G D, Lenzi M, Margani A,Mele A 1978 Chem. Phys. Lett. 57 207
[5]	Legay F 1960 Can. J. Phys. 38 797
[6]	Rostas J, Cossart D, Bastien J R 1974 Can. J. Phys. 52 1274
[7]	Davies P B, Russell D K, Thrush B A 1975 Chem. Phys. Lett. 36 280
[8]	Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol.4) (New York: Van Nostrand Reinhold)
[9]	Goto M, Saito S 1993 Chem. Phys. Lett. 211 443
[10]	Ohashi N 1984 J. Mol. Spectrosc. 103 337
[11]	Ram R S, Bernath P F 1987 J. Mol. Spectrosc. 122 275
[12]	Ram R S, Bernath P F 1996 J. Mol. Spectrosc. 176 329
[13]	Beutel M, Setzer K D, Shestakov O, Fink E H 1996 Chem. Phys. Lett. 249 183
[14]	Hiromichi U, Hakuta K 1981 J. Chem. Phys. 74 4326
[15]	Cade P E, Huo W M 1967 J. Chem. Phys. 47 649
[16]	Meyer W, Rosmus P 1975 J. Chem. Phys. 63 2356
[17]	Dunning T H 1989 J. Chem. Phys. 90 1007
[18]	Balasubramanian K, Chung Y S, Glaunsinger W S 1993 J. Chem. Phys. 98 8859
[19]	Woon D E, Dunning T H 1993 J. Chem. Phys. 99 1914
[20]	Peterson K A, Kendall R A, Dunning T H 1993 J. Chem. Phys. 99 1930
[21]	Peterson K A, Woon D E, Dunning T H 1994 J. Chem. Phys. 100 7410
[22]	Fitzpatrick J A J, Chekhlov O V, Morgan D R, Burrows R W, Western C M 2002 Phys. Chem. Chem. Phys. 4 1114
[23]	Hirata S, Yanai T, de Jong W A, Nakajima T, Hirao K 2004 J. Chem. Phys. 120 329
[24]	Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[25]	Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[26]	Dunning T H 1989 J. Chem. Phys. 90 1007
[27]	Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[28]	Wang J M, Sun J F, Shi D H 2010 Chin. Phys. B 19 113404
[29]	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 58 6873]
[30]	Zhang X N, Shi D H, Sun J F, Zhu Z L 2010 Chin. Phys. B 19 013501
[31]	Liu H, Xing W, Shi D H, Zhu Z L, Sun J F 2011 Acta Phys. Sin. 60 043102 (in Chinese) [刘慧, 邢伟, 施德恒, 朱遵略, 孙金锋 2009 60 043102]
[32]	Liu H, Shi D H, Sun J F, Zhu Z L 2011 Acta Phys. Sin. 60 063101 (in Chinese) [刘慧, 施德恒, 孙金铎, 朱遵略 2011 60 063101]

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