Spectroscopic parameters and molecular constants of HI(X1Σ+), DI(X1Σ+) and TI(X1Σ+) isotope molecules

doi:10.1088/1674-1056/19/12/123501

中国物理B ›› 2010, Vol. 19 ›› Issue (12): 123501-123501.doi: 10.1088/1674-1056/19/12/123501

Spectroscopic parameters and molecular constants of HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺) isotope molecules

张小妞, 施德恒, 朱遵略, 孙金锋

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

收稿日期:2010-05-04 修回日期:2010-06-19 出版日期:2010-12-15 发布日期:2010-12-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10874064), and the Program for Science and Technology Innovation Talents in Universities of Henan Province of China (Grant No. 2008HASTIT008).

Spectroscopic parameters and molecular constants of HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺) isotope molecules

Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒)^†, Zhu Zun-Lue(朱遵略), and Sun Jin-Feng(孙金锋)

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

Received:2010-05-04 Revised:2010-06-19 Online:2010-12-15 Published:2010-12-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10874064), and the Program for Science and Technology Innovation Talents in Universities of Henan Province of China (Grant No. 2008HASTIT008).

摘要/Abstract

摘要： The potential energy curve (PEC) of HI(X¹Σ⁺) molecule is studied using the complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration interaction approach at the correlation-consistent basis sets, aug-cc-pV6Z for H and aug-cc-pV5Z-pp for I atom. Using the PEC of HI(X¹Σ⁺), the spectroscopic parameters of three isotopes, HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺), are determined in the present work. For the HI(X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are 3.1551 eV, 3.2958 eV, 0.16183 nm, 2290.60 cm^-1, 40.0703 cm^-1, 0.1699 cm^-1 and 6.4373 cm^-1, respectively; for the DI (X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are 3.1965 eV, 3.2967 eV, 0.16183 nm, 1626.8 cm^-1, 20.8581 cm^-1, 0.0611 cm^-1 and 3.2468 cm^-1, respectively; for the TI (X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are of 3.2144 eV, 3.2967 eV, 0.16183 nm, 1334.43 cm^-1, 14.0765 cm^-1, 0.0338 cm^-1 and 2.1850 cm^-1, respectively. These results accord well with the available experimental results. With the PEC of HI(X¹Σ⁺) molecule obtained at present, a total of 19 vibrational states are predicted for the HI, 26 for the DI, and 32 for the TI, when the rotational quantum number J is equal to zero (J = 0). For each vibrational state, vibrational level G(?), inertial rotation constant B_? and centrifugal distortion constant D_? are determined when J = 0 for the first time, which are in excellent agreement with the experimental results.

Abstract: The potential energy curve (PEC) of HI(X¹Σ⁺) molecule is studied using the complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration interaction approach at the correlation-consistent basis sets, aug-cc-pV6Z for H and aug-cc-pV5Z-pp for I atom. Using the PEC of HI(X¹Σ⁺), the spectroscopic parameters of three isotopes, HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺), are determined in the present work. For the HI(X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are 3.1551 eV, 3.2958 eV, 0.16183 nm, 2290.60 cm^-1, 40.0703 cm^-1, 0.1699 cm^-1 and 6.4373 cm^-1, respectively; for the DI (X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are 3.1965 eV, 3.2967 eV, 0.16183 nm, 1626.8 cm^-1, 20.8581 cm^-1, 0.0611 cm^-1 and 3.2468 cm^-1, respectively; for the TI (X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are of 3.2144 eV, 3.2967 eV, 0.16183 nm, 1334.43 cm^-1, 14.0765 cm^-1, 0.0338 cm^-1 and 2.1850 cm^-1, respectively. These results accord well with the available experimental results. With the PEC of HI(X¹Σ⁺) molecule obtained at present, a total of 19 vibrational states are predicted for the HI, 26 for the DI, and 32 for the TI, when the rotational quantum number J is equal to zero (J = 0). For each vibrational state, vibrational level G(ν), inertial rotation constant B_ν and centrifugal distortion constant D_ν are determined when J = 0 for the first time, which are in excellent agreement with the experimental results.

Key words: isotope effect, potential energy curve, spectroscopic parameter, molecular constant

中图分类号: (Electron correlation calculations for atoms, ions and molecules)

31.15.V-

31.30.Gs (Hyperfine interactions and isotope effects) 31.50.Bc (Potential energy surfaces for ground electronic states) 33.15.Mt (Rotation, vibration, and vibration-rotation constants) 33.20.Sn (Rotational analysis) 33.20.Tp (Vibrational analysis)

张小妞, 施德恒, 朱遵略, 孙金锋. Spectroscopic parameters and molecular constants of HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺) isotope molecules[J]. 中国物理B, 2010, 19(12): 123501-123501.

Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒), Zhu Zun-Lue(朱遵略), and Sun Jin-Feng(孙金锋). Spectroscopic parameters and molecular constants of HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺) isotope molecules[J]. Chin. Phys. B, 2010, 19(12): 123501-123501.

参考文献 47

[1]	Wright S A and McDonald J D 1994 J. Chem. Phys. 101 238
[2]	Meuciarová K, Cantrel L and uCrnuvsk I 2008 it Collect. Czech. Chem. Commun. 73 1340
[3]	Naudé S M and Verleger H 1950 Proc. Phys. it Soc. 63 470
[4]	Niay P, Bernage P, Coquant C and Fayt A 1978 J. Mol. Spectrosc. 72 168
[5]	Lucia D F C, Helminger P and Gordy W 1971 Phys. Rev. A 3 1849
[6]	Hurlock S C, Alexander R M, Rao K N, Derska S N, Pugh L A and R K Narahari 1971 J. Mol. Spectrosc. 37 373
[7]	Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure Vol. 4 Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company) p. 325
[8]	Wilkinson P G 1963 Astrophys. J. 138 778
[9]	Coxon J A and Hajigeorgiou P G 1991 J. Mol. it Spectrosc. 150 1
[10]	Ungemach S R, Schaefer H F and Liu B 1977 J. Mol. it Spectrosc. 66 99
[11]	Barandiarán Z and Seijo L 1986 J. Chem. Phys. 84 1941
[12]	Matsuoka O 1992 J. Chem. Phys. 97 2271
[13]	Seijo L 1995 J. Chem. Phys. 102 8078
[14]	Lee S Y and Lee Y S 1991 Chem. Phys. Lett. 187 302
[15]	Styszy'nski J 2000 Chem. Phys. Lett. 317 351
[16]	Styszy'nski J and Kobus J 2003 Chem. Phys. it Lett. 369 441
[17]	Haiduke R L A, Comar M and da Silva A B F 2006 Chem. Phys. 331 173
[18]	Visscher L, Styszy nski J and Nieuwpoort W C 1996 J. it Chem. Phys. 105 1987
[19]	Al-Saidi W A 2008 J. Chem. Phys. 129 064316
[20]	Chapman D A, Balasubramanian K and Lin S H 1987 J. it Chem. Phys. 87 5325
[21]	Kellö V and Sadlej A J 1990 J. Chem. Phys. 93 8122
[22]	Saue T, Faegri K and Gropen O 1996 Chem. Phys. it Lett. 263 360
[23]	Feller D, Peterson K A, de Jong W A and Dixon D A 2003 J. Chem. Phys. 118 3510
[24]	Alekseyev A B, Liebermann H, Kokh D B and Buenker R J 2000 J. Chem. Phys. 113 6174
[25]	Martin J M L and Sundermann A 2001 J. Chem. Phys. 114 3408
[26]	Hirata S, Yanai T, Harrison R J, Kamiya M and Fan P D 2007 J. Chem. Phys. 126 024104
[27]	Dunning T H 1984 J. Phys. Chem. 88 2469
[28]	Schwerdtfeger P, Szentp'aly L V, Vogel K, Silberbach H, Stoll H and Preuss H 1986 J. Chem. Phys. 84 1606
[29]	Schwerdtfeger P, Szentp'aly L V, Stoll H and Preuss H 1987 J. Chem. Phys. 87 510
[30]	Werner H J, Reinsch E A and Rosmus P 1981 Chem. it Phys. Lett. 78 311
[31]	Watanabe Y and Matsuoka O 1998 J. Chem. Phys. 109 8182
[32]	Hennum A C, Halkier A and Klopper W 2001 J. Mol. it Struct. 599 153
[33]	Peterson K A, Figgen D, Goll E, Stoll H and Dolg M 2003 J. Chem. Phys. 119 11113
[34]	Hirata S, Yanai T, de Jong W A, Nakajima T and Hirao K 2004 J. Chem. Phys. 120 3297
[35]	Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803
[36]	Knowles P J and Werner H J 1988 Chem. Phys. it Lett. 145 514
[37]	Peterson K A, Woon D E and Dunning T H 1994 J. Chem. Phys. 100 7410
[38]	Peterson K A, Kendall R A and Dunning T H 1993 J. Chem. Phys. 99 1930
[39]	Dunning T H 1989 J. Chem. Phys. 90 1007
[40]	Krogh J W, Lindh R, Malmqvist P AA, Roos B O, Veryazov V and Widmark P O 2009 User Manual, Molcas Version 7.4 (Lund: Lund University)
[41]	Werner H J, Knowles P J, Lindh R, Manby F R, Schütz 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, Meyer W, Mura M E, Nicklass A, Palmieri P, Pflüger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M and Wolf A 2008 MOLPRO, version 2008.1, a package of ab initio program
[42]	Shi D H, Zhang J P, Sun J F, Liu Y F and Zhu Z L 2009 it Acta Phys. Sin. 58 5329 (in Chinese)
[43]	Zhang X N, Shi D H, Sun J F and Zhu Z L 2010 Chin. it Phys. B 19 013501
[44]	Gao F, Yang C L, Hu Z Y and Wang M S 2007 Chin. it Phys. 16 3668
[45]	Zhang L, Yang C L and Ren T Q 2008 Mol. Phys. 106 615
[46]	Wang X Q, Yang C L, Su T and Wang M S 2009 Acta it Phys. Sin. 58 6873 (in Chinese)
[47]	Zhang X N, Shi D H, Zhang J P, Zhu Z L and Sun J F 2010 it Chin. Phys. B 19 053401

Spectroscopic parameters and molecular constants of HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺) isotope molecules

Spectroscopic parameters and molecular constants of HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺) isotope molecules

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 47

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Mu-Hong Hu(胡木宏), Nan Wang(王楠), Pin-Jun Ouyang(欧阳品均),Xin-Jie Feng(冯新杰), Yang Yang(杨扬), and Chen-Sheng Wu(武晨晟). Energy levels and magnetic dipole transition parameters for the nitrogen isoelectronic sequence[J]. 中国物理B, 2022, 31(9): 93101-093101.
[2]	. [J]. 中国物理B, 2021, 30(4): 43102-.
[3]	. [J]. 中国物理B, 2021, 30(4): 43103-.
[4]	余维琪, 肖红君, 王戈明. Interface properties and electronic structures of aromatic molecules with anhydride and thio-functional groups on Ag (111) and Au (111) substrates[J]. 中国物理B, 2019, 28(10): 103101-103101.
[5]	王巧霞, 王玉敏, 马日, 闫冰. Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O₂ and its ions[J]. 中国物理B, 2019, 28(7): 73101-073101.
[6]	何晓康, 刘建鹏, 张祥, 沈咏, 邹宏新. Forbidden transition properties of fine-structure 2p^{3 4}S_3/2-2p^{3 2}D_3/2,5/2 for nitrogen-like ions[J]. 中国物理B, 2018, 27(8): 83102-083102.
[7]	刘建鹏, 李承斌, 邹宏新. Theoretical investigation on forbidden transition properties of fine-structure splitting in ²D state for K-like ions with 26 ≤ Z ≤ 36[J]. 中国物理B, 2017, 26(10): 103201-103201.
[8]	万明杰, 金成国, 虞游, 黄多辉, 邵菊香. Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule[J]. 中国物理B, 2017, 26(3): 33101-033101.
[9]	Laima Radžiūtė, Erikas Gaidamauskas, Gediminas Gaigalas, 李冀光, 董晨钟, Per Jönsson. Weak- and hyperfine-interaction-induced 1s2s ¹S₀→1s² ¹S₀ E1 transition rates of He-like ions[J]. 中国物理B, 2015, 24(4): 43103-043103.
[10]	李嘉明, 苗雨润, 邓景康, 宁传刚. Electron momentum spectroscopy of NF₃[J]. 中国物理B, 2014, 23(11): 113403-113403.
[11]	曹则贤. Intermediate sp-hybridization for chemical bonds in nonplanar covalent molecules of carbon[J]. 中国物理B, 2014, 23(6): 63102-063102.
[12]	胡峰, 蒋刚, 杨家敏, 王传珂, 赵学峰, 臧华萍. boldmath Multi-configuration Dirac–Hartree–Fock (MCDHF) calculations for Zn-like sequence from Z=48 to 54[J]. 中国物理B, 2011, 20(6): 63103-063103.
[13]	赵继军, 王晓峰, 乔豪学. High accuracy calculation of the hydrogen negative ion in strong magnetic fields[J]. 中国物理B, 2011, 20(5): 53101-053101.
[14]	申晓志, 袁萍, 刘娟. Electric-dipole allowed (E1) and forbidden (E2, M1 and M2) transition probabilities of 4f for N⁺[J]. 中国物理B, 2010, 19(5): 53101-053101.
[15]	吴建华, 袁建民. Interference effects on the photoionization cross sections between two neighbouring atoms: nitrogen as an example[J]. 中国物理B, 2009, 18(12): 5283-5290.