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

[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

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

[1]	高峰, 张红, 张常哲, 赵文丽, 孟庆田. SiH⁺(X¹Σ⁺)的势能曲线、光谱常数、振转能级和自旋-轨道耦合理论研究. 物理学报, 2021, 70(15): 153301. doi: 10.7498/aps.70.20210450
[2]	罗华锋, 万明杰, 黄多辉. BH+离子基态及激发态的势能曲线和跃迁性质的研究. 物理学报, 2018, 67(4): 043101. doi: 10.7498/aps.67.20172409
[3]	李晨曦, 郭迎春, 王兵兵. O2分子B3u-态势能曲线的从头计算. 物理学报, 2017, 66(10): 103101. doi: 10.7498/aps.66.103101
[4]	黄多辉, 万明杰, 王藩侯, 杨俊升, 曹启龙, 王金花. GeS分子基态和低激发态的势能曲线与光谱性质. 物理学报, 2016, 65(6): 063102. doi: 10.7498/aps.65.063102
[5]	刘慧, 邢伟, 施德恒, 孙金锋, 朱遵略. BCl分子X1Σ+, a3Π和A1Π态的光谱性质. 物理学报, 2014, 63(12): 123102. doi: 10.7498/aps.63.123102
[6]	黄多辉, 王藩侯, 杨俊升, 万明杰, 曹启龙, 杨明超. SnO分子的X1Σ+, a3Π和A1Π态的势能曲线与光谱性质. 物理学报, 2014, 63(8): 083102. doi: 10.7498/aps.63.083102
[7]	邢伟, 刘慧, 施德恒, 孙金锋, 朱遵略. MRCI+Q理论研究SiSe分子X1Σ+和A1Π电子态的光谱常数和分子常数. 物理学报, 2013, 62(4): 043101. doi: 10.7498/aps.62.043101
[8]	陈恒杰. LiAl分子基态、激发态势能曲线和振动能级. 物理学报, 2013, 62(8): 083301. doi: 10.7498/aps.62.083301
[9]	朱遵略, 郎建华, 乔浩. SF分子基态及低激发态势能函数与光谱常数的研究. 物理学报, 2013, 62(16): 163103. doi: 10.7498/aps.62.163103
[10]	李松, 韩立波, 陈善俊, 段传喜. SN-分子离子的势能函数和光谱常数研究. 物理学报, 2013, 62(11): 113102. doi: 10.7498/aps.62.113102
[11]	郭雨薇, 张晓美, 刘彦磊, 刘玉芳. BP+基态和激发态的势能曲线和光谱性质的研究. 物理学报, 2013, 62(19): 193301. doi: 10.7498/aps.62.193301
[12]	刘慧, 邢伟, 施德恒, 孙金锋, 朱遵略. PS自由基X2Π态的势能曲线和光谱性质. 物理学报, 2013, 62(20): 203104. doi: 10.7498/aps.62.203104
[13]	王杰敏, 孙金锋, 施德恒, 朱遵略, 李文涛. PH, PD和PT分子常数理论研究. 物理学报, 2012, 61(6): 063104. doi: 10.7498/aps.61.063104
[14]	施德恒, 牛相宏, 孙金锋, 朱遵略. BF自由基X1+和a3态光谱常数和分子常数研究. 物理学报, 2012, 61(9): 093105. doi: 10.7498/aps.61.093105
[15]	王杰敏, 孙金锋. 采用多参考组态相互作用方法研究AsN( X1 + )自由基的光谱常数与分子常数. 物理学报, 2011, 60(12): 123103. doi: 10.7498/aps.60.123103
[16]	刘慧, 施德恒, 孙金锋, 朱遵略. MRCI方法研究CSe(X1Σ+)自由基的光谱常数和分子常数. 物理学报, 2011, 60(6): 063101. doi: 10.7498/aps.60.063101
[17]	刘慧, 邢伟, 施德恒, 朱遵略, 孙金锋. 用MRCI方法研究CS+同位素离子X2Σ+和A2Π态的光谱常数与分子常数. 物理学报, 2011, 60(4): 043102. doi: 10.7498/aps.60.043102
[18]	王新强, 杨传路, 苏涛, 王美山. BH分子基态和激发态解析势能函数和光谱性质. 物理学报, 2009, 58(10): 6873-6878. doi: 10.7498/aps.58.6873
[19]	高峰, 杨传路, 张晓燕. 多参考组态相互作用方法研究ZnHg低激发态(1∏，3∏)的势能曲线和解析势能函数. 物理学报, 2007, 56(5): 2547-2552. doi: 10.7498/aps.56.2547
[20]	钱琪, 杨传路, 高峰, 张晓燕. 多参考组态相互作用方法计算研究XOn(X=S, Cl；n=0,±1)的解析势能函数和光谱常数. 物理学报, 2007, 56(8): 4420-4427. doi: 10.7498/aps.56.4420

计量

文章访问数: 7559
PDF下载量: 423
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板