Theoretical investigation of excited dipole bound states of alkali-containing diatomic anions

doi:10.1088/1674-1056/ad20de

中国物理B ›› 2024, Vol. 33 ›› Issue (5): 53102-053102.doi: 10.1088/1674-1056/ad20de

Theoretical investigation of excited dipole bound states of alkali-containing diatomic anions

Yi Lian(连艺), Lidan Xiao(肖利丹), Lili Bian(边丽丽), Hai-Feng Xu(徐海峰)†, and Bing Yan(闫冰)‡

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

收稿日期:2024-01-02 修回日期:2024-01-09 接受日期:2024-01-22 出版日期:2024-05-20 发布日期:2024-05-20
通讯作者: Hai-Feng Xu, Bing Yan E-mail:xuhf@jlu.edu.cn;yanbing@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12274178 and 12174148). Support of High Performance Computing Center of Jilin University and the high-performance computing cluster Tiger@ IAMP is acknowledged.

Theoretical investigation of excited dipole bound states of alkali-containing diatomic anions

Yi Lian(连艺), Lidan Xiao(肖利丹), Lili Bian(边丽丽), Hai-Feng Xu(徐海峰)†, and Bing Yan(闫冰)‡

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2024-01-02 Revised:2024-01-09 Accepted:2024-01-22 Online:2024-05-20 Published:2024-05-20
Contact: Hai-Feng Xu, Bing Yan E-mail:xuhf@jlu.edu.cn;yanbing@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12274178 and 12174148). Support of High Performance Computing Center of Jilin University and the high-performance computing cluster Tiger@ IAMP is acknowledged.

1. 2024-053102-SI.pdf(923KB)

摘要/Abstract

摘要： Information about electronic excited states of molecular anions plays an important role in investigating electron attachment and detachment processes. Here we present a high-level theoretical study of the electronic structures of 12 alkali-metal-containing diatomic anions $MX^{-}$ ($MX = {\rm LiH}$, LiF, LiCl, NaF, NaCl, NaBr, RbCl, KCl, KBr, RbI, KI and CsI). The equation-of-motion electron-attachment coupled-cluster singles and doubles (EOM-EA-CCSD) method is used to calculate the electron binding energies (EBEs) of 10 electronic excited states of each of the 12 molecule anions. With addition of different s-/p-/d-type diffusion functions in the basis set, we have identified possible excited dipole bound states (DBSs) of each anion. With the investigation of EBEs on the 12 $MX$s with dipole moment (DM) up to 12.1 D, we evaluate the dependence of the number of anionic excited DBSs on molecular DM. The results indicate that there are at least two or three DBSs of anions with a molecular DM larger than 7 D and a molecule with $\rm DM ＞ 10$ D can sustain a $\pi $-DBS of the anion. Our study has some implications for the excited DBS electronic states of alkali-metal-containing diatomic molecules.

关键词: anions, dipole bound states, alkali-metal-containing diatomic molecules

Abstract: Information about electronic excited states of molecular anions plays an important role in investigating electron attachment and detachment processes. Here we present a high-level theoretical study of the electronic structures of 12 alkali-metal-containing diatomic anions $MX^{-}$ ($MX = {\rm LiH}$, LiF, LiCl, NaF, NaCl, NaBr, RbCl, KCl, KBr, RbI, KI and CsI). The equation-of-motion electron-attachment coupled-cluster singles and doubles (EOM-EA-CCSD) method is used to calculate the electron binding energies (EBEs) of 10 electronic excited states of each of the 12 molecule anions. With addition of different s-/p-/d-type diffusion functions in the basis set, we have identified possible excited dipole bound states (DBSs) of each anion. With the investigation of EBEs on the 12 $MX$s with dipole moment (DM) up to 12.1 D, we evaluate the dependence of the number of anionic excited DBSs on molecular DM. The results indicate that there are at least two or three DBSs of anions with a molecular DM larger than 7 D and a molecule with $\rm DM ＞ 10$ D can sustain a $\pi $-DBS of the anion. Our study has some implications for the excited DBS electronic states of alkali-metal-containing diatomic molecules.

Key words: anions, dipole bound states, alkali-metal-containing diatomic molecules

中图分类号: (Electron correlation calculations for diatomic molecules)

31.15.vn

33.15.-e (Properties of molecules) 33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy)

Yi Lian(连艺), Lidan Xiao(肖利丹), Lili Bian(边丽丽), Hai-Feng Xu(徐海峰), and Bing Yan(闫冰). Theoretical investigation of excited dipole bound states of alkali-containing diatomic anions[J]. 中国物理B, 2024, 33(5): 53102-053102.

参考文献

[1] Desfrançois C, Abdoul-Carime H and Schermann J P 1996 J. Chem. Phys. 104 7792
[2] Millar T J, Walsh C and Field T A 2017 Chem. Rev. 117 1765
[3] Fortenberry R C 2015 J. Phys. Chem. A 119 9941
[4] Crawford O H 1971 Mol. Phys. 20 585
[5] Jordan K D 1979 Acc. Chem. Res. 12 36
[6] Hao H X, Shee J, Upadhyay S, et al. 2018 J. Phys. Chem. Lett. 9 6185
[7] Simons J 2008 J. Phys. Chem. A 112 6401
[8] Jordan K D and Wang F 2003 Annu. Rev. Phys. Chem. 54 367
[9] Gutowski M, Skurski P, Boldyrev A I, et al. 1996 Phys. Rev. A 54 1906
[10] Compton R N, Carman H S and Desfrançois C, et al. 1996 J. Chem. Phys. 105 3472
[11] Sommerfeld T 2002 Phys. Chem. Chem. Phys. 4 2511
[12] Lu Y Z, Tang R L and Fu X X, et al. 2021 J. Chem. Phys. 154 074303
[13] Desfrançois C, Abdoul-Carime H and Schermann J P 1996 Int. J. Mod. Phys. B 10 1339
[14] Desfrancois C, Abdoul-Carime H, Khelifa N, et al. 1994 Phys. Rev. Lett. 73 2436
[15] Lykke K R, Mead R D and Lineberger W C 1984 Phys. Rev. Lett. 52 2221
[16] Mascaritolo K J, Gardner A M and Heaven M C 2015 J. Chem. Phys. 143 114311
[17] Boudaıffa B, Cloutier P, Hunting D, et al. 2000 Science 287 1658
[18] Tulej M, Kirkwood D A, Pachkov M, et al. 1998 Astrophys. J. 506 L69
[19] Yokoyama K, Leach G W, Kim J B, et al. 1996 J. Chem. Phys. 105 10706
[20] Liu H T, Ning C G, Huang D L, et al. 2013 Angew. Chem., Int. Ed. 52 8976
[21] Liu H T, Ning C G, Huang D L, et al. 2014 Angew. Chem., Int. Ed. 53 2464
[22] Dobulis M A, McGee C J, Sommerfeld T, et al. 2021 J. Phys. Chem. A 125 9128
[23] Li X, Sanche L, Rauk A, et al. 2005 J. Phys. Chem. A 109 4591
[24] Fermi E and Teller E 1947 Phys. Rev. 72 399
[25] Turner J E 1977 Am. J. Phys. 45 758
[26] Qian C H, Zhu G Z and Wang L S 2019 J. Phys. Chem. Lett. 10 6472
[27] Hammer N I, Diri K, Jordan K D, et al. 2003 J. Chem. Phys. 119 3650
[28] Hammer N I, Hinde R J, Compton R N, et al. 2004 J. Chem. Phys. 120 685
[29] Adamowicz L and Bartlett R J 1988 J. Chem. Phys. 88 313
[30] Gutsev G L, Nooijen M and Bartlett R J 1997 Chem. Phys. Lett. 276 13
[31] Adamowicz L and McCullough E A Jr. 1984 Chem. Phys. Lett. 107 72
[32] Adamowicz L and Bartlett R J 1985 J. Chem. Phys. 83 6268
[33] Lu Y Z, Tang R L and Ning C G 2021 J. Phys. Chem. Lett. 12 5897
[34] Watts J D, Gauss J and Bartlett R J 1993 J. Chem. Phys. 98 8718
[35] Werner H J, Knowles P J, Knizia G, et al. 2012 WIREs Comput. Mol. Sci. 2 242
[36] Peterson K A and Dunning T H 2002 J. Chem. Phys. 117 10548
[37] Prascher B P, Woon D E, Peterson K A, et al. 2010 Theor. Chem. Acc. 128 69
[38] Woon D E and Dunning T H 1993 J. Chem. Phys. 98 1358
[39] Kendall R A, Dunning T H and Harrison R J 1992 J. Chem. Phys. 96 6796
[40] Lim I S, Schwerdtfeger P, Metz B, et al. 2005 J. Chem. Phys. 122 104103
[41] Peterson K A, Shepler B C, Figgen D, et al. 2006 J. Phys. Chem. A 110 13877
[42] Hill J G and Peterson K A 2017 J. Chem. Phys. 147 244106
[43] Peterson K A and Yousaf K E 2010 J. Chem. Phys. 133 174116
[44] Peterson K A, Figgen D, Goll E, et al. 2003 J. Chem. Phys. 119 11113
[45] Nooijen M and Bartlett R J 1995 J. Chem. Phys. 102 3629
[46] Sinha D, Mukhopadhyay S K, Chaudhuri R, et al. 1989 Chem. Phys. Lett. 154 544
[47] Stanton J F and Gauss J 1994 J. Chem. Phys. 101 8938
[48] Zuev D, Jagau T C, Bravaya K B, et al. 2014 J. Chem. Phys. 141 024102
[49] Epifanovsky E, Gilbert A T B, Feng X, et al. 2021 J. Chem. Phys. 155 084801
[50] Vysotskiy V P, Cederbaum L S, Sommerfeld T, et al. 2012 J. Chem. Theory Comput. 8 893
[51] Lu T and Chen F W 2012 J. Comput. Chem. 33 580
[52] Lian Y, Xiao L D, Li L L, et al. 2023 AIP Advances 13 085208
[53] Zeid I, Abdallah R A, El-Kork N, et al. 2020 Can. J. Phys. 98 45
[54] Huber K P and Herzberg G 1979 Constants of diatomic molecules, (New York: Van Nostrand Reinhold) pp. 146-291
[55] Honig A, Mandel M, Stitch M L, et al. 1954 Phys. Rev. 96 629
[56] Miller T M, Leopold D G, Murray K K, et al. 1986 J. Chem. Phys. 85 2368
[57] Sarkas H W, Hendricks J H, Arnold S T, et al. 1994 J. Chem. Phys. 100 1884
[58] Garrett W R 1982 J. Chem. Phys. 77 3666
[59] Kumar M, Kaur A J and Shanker J 1986 J. Chem. Phys. 84 5735
[60] Brumer P and Karplus M 1973 J. Chem. Phys. 58 3903
[61] Lide D R 1994 CRC Handbook of chemistry and physics. A readyreference book of chemical and physical data, 75th edn (Boca Raton: CRC Press)
[62] Wallis R F, Herman R and Milnes H W 1960 J. Mol. Spectrosc. 4 51
[63] Coulson C A and Walmsley M 1967 Proc. Phys. Soc. 91 31
[64] Crawford O H 1967 Proc. Phys. Soc. 91 279
[65] Garrett W R 1971 Phys. Rev. A 3 961
[66] Garrett W R 1980 J. Chem. Phys. 73 5721

Theoretical investigation of excited dipole bound states of alkali-containing diatomic anions

Theoretical investigation of excited dipole bound states of alkali-containing diatomic anions

RichHTML

PDF (PC)

赞

补充材料

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 4

Metrics

本文评价

推荐阅读 0

[1]	Xiaoxin Wu(武晓鑫), Yingjian Wang(王颖健), Siqi Li(李思琪), Juncheng Lv(吕俊呈), Jingshu Wang(王婧姝), Lihua Yang(杨丽华), Qi Zhang(张旗), Yanqing Liu(刘艳清), Junkai Zhang(张俊凯), and Hongsheng Jia(贾洪声). High-pressure study on calcium azide (Ca(N₃)₂): Bending of azide ions stabilizes the structure[J]. 中国物理B, 2024, 33(5): 56201-056201.
[2]	Shu-Xia Zhao(赵书霞). Quasi-delta negative ions density of Ar/O₂ inductively coupled plasma at very low electronegativity[J]. 中国物理B, 2021, 30(5): 55201-055201.
[3]	赵新军, 高志福. Effects of thiocyanate anions on switching and structure of poly(N-isopropylacrylamide) brushes[J]. 中国物理B, 2019, 28(6): 64701-064701.
[4]	王莲, 宋崇富, 孙剑秋, 侯莹, 李晓光, 李全新. Oxidation of silicon surface with atomic oxygen radical anions[J]. 中国物理B, 2008, 17(6): 2197-2203.