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The molecular structure of the ground electronic state (X3∑-) of SN- molecular ion has been calculated by using the CCSD(T) method in combination with the correlation-consistent basis sets aug-cc-pVXZ (X=D,T,Q,5). The equilibrium internuclear distance Re , harmonic frequency ωe and dissociation energy De of the molecular ion are derived and are extrapolated to the complete basis set limit. Comparisons of corresponding parameters between this work and those reported previously indicate our results agree well with the experimental data. A reliable potential energy curve is obtained and is perfectly reproduced in the form of the Murrell-Sorbie analytical potential function. we utilized have the potential energy curve to calculate the relevant spectroscopic parameters of the ground state of the system. The vibrational levels and corresponding molecular constants for the X3∑- state are obtained by solving the radial Schrödinger equation of the nuclear motion. Calculations in the present work indicate that an improvement in theoretical computations of SN- molecular ion is achieved.
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Keywords:
- potential energy curve /
- analytical potential energy function /
- spectroscopic parameters /
- vibrational levels
[1] Chivers T 2005 A Guide to Chalcogen-Nitrogen Chemistry (Singapore: World Scientific Publishing Co.)
[2] Oakley R T 1988 Prog. Inorg. Chem. 36 299
[3] Roesky H W 1979 Adv. Inorg. Chem. Radiochem. 22 239
[4] Bojes J, Chivers T, Oakley R T, Womershäuser G, Schnauber M 2007 Binary Cyclic Nitrogen-Sulfur Anions, in Inorganic Syntheses, Volume 25 (Hoboken: John Wiley & Sons, Inc.)
[5] Greene R L, Street G B, Suter L J 1975 Phys. Rev. Lett. 34 577
[6] Labes M M, Love P, Nichols L F 1979 Chem. Rev. 79 1
[7] Kelly P F, Woollins J D 1986 Polyhedron 5 607
[8] Chivers T, Edelmann F 1986 Polyhedron 5 1661
[9] Burnett S M, Felgerle C S, Stevens A E, Lineberger W C 1982 J. Phys. Chem. 86 4486
[10] Bruna P J, Grain F 1987 J. Phys. B: At. Mol. Phys. 20 5967
[11] Peterson K A, Woods R C 1990 J. Chem. Phys. 93 1876
[12] Czernek J, Živný O 2004 Chem. Phys. 303 137
[13] Zhu Z H 1996 Atomic and molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 1996 原子与分子反应静力学 (北京: 科学出版社)]
[14] Jenson F 2005 Theor. Chem. Acc. 113 267
[15] Peterson K A, Woon D E, Dunning T H Jr. 1994 J. Chem. Phys. 100 7410
[16] Feller D 1992 J. Chem. Phys. 96 6104
[17] Helgaker T, Klopper W, Koch H, Noga J 1997 J. Chem. Phys. 106 9639
[18] Martin J M L 1996 Chem. Phys. Lett. 259 669
[19] Dixon D A, de Jong W A, Peterson K A, McMahon T B 2005 J. Phys. Chem. A 109 4073
[20] Feller D, Peterson K A, Crawford T D 2006 J. Chem. Phys. 124 054107
[21] Feller D, Peterson K A 2007 J. Chem. Phys. 126 114105
[22] Balabanov N B, Peterson K A 2003 J. Phys. Chem. A 107 7465
[23] Balabanov N B, Peterson K A 2005 Theor. Chem. Acc. 114 283
[24] Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. 2 1552
[25] Kong F J, Du J G, Jiang G 2008 Acta Phys. Sin. 57 149 (in Chinese) [孔凡杰, 杜际广, 蒋刚 2008 57 149]
[26] Huang D H, Wang P H, Zhu Z H 2008 Acta Chim. Sinica 66 1915 (in Chinese) [黄多辉, 王藩侯, 朱正和 2008 化学学报 66 1915]
[27] Zhao J, Zeng H, Zhu Z H 2011 Acta Phys. Sin. 60 113102 (in Chinese) [赵俊, 曾晖, 朱正和 2011 60 113102]
[28] Zhu Z H, Yu H G 1997 Molecular Structure and Molecular Potential Energy Function (Beijing: Science Press) (in Chinese) [朱正和, 俞华根 1997 分子结构与势能函数 (北京: 科学出版社)]
[29] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold Company, New York)
[30] Wang R, Jiang G, Meng D Q, Zhu Z H 2009 Acta Phys. Chim. Sin. 25 1103 (in Chinese) [王蓉, 蒋刚, 蒙大桥, 朱正和 2009 物理化学学报 25 1103]
[31] 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]
[32] Wang J M, Sun J F 2011 Acta Phys. Sin. 60 123103 (in Chinese) [王杰敏, 孙金锋 2011 60 123103]
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[1] Chivers T 2005 A Guide to Chalcogen-Nitrogen Chemistry (Singapore: World Scientific Publishing Co.)
[2] Oakley R T 1988 Prog. Inorg. Chem. 36 299
[3] Roesky H W 1979 Adv. Inorg. Chem. Radiochem. 22 239
[4] Bojes J, Chivers T, Oakley R T, Womershäuser G, Schnauber M 2007 Binary Cyclic Nitrogen-Sulfur Anions, in Inorganic Syntheses, Volume 25 (Hoboken: John Wiley & Sons, Inc.)
[5] Greene R L, Street G B, Suter L J 1975 Phys. Rev. Lett. 34 577
[6] Labes M M, Love P, Nichols L F 1979 Chem. Rev. 79 1
[7] Kelly P F, Woollins J D 1986 Polyhedron 5 607
[8] Chivers T, Edelmann F 1986 Polyhedron 5 1661
[9] Burnett S M, Felgerle C S, Stevens A E, Lineberger W C 1982 J. Phys. Chem. 86 4486
[10] Bruna P J, Grain F 1987 J. Phys. B: At. Mol. Phys. 20 5967
[11] Peterson K A, Woods R C 1990 J. Chem. Phys. 93 1876
[12] Czernek J, Živný O 2004 Chem. Phys. 303 137
[13] Zhu Z H 1996 Atomic and molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 1996 原子与分子反应静力学 (北京: 科学出版社)]
[14] Jenson F 2005 Theor. Chem. Acc. 113 267
[15] Peterson K A, Woon D E, Dunning T H Jr. 1994 J. Chem. Phys. 100 7410
[16] Feller D 1992 J. Chem. Phys. 96 6104
[17] Helgaker T, Klopper W, Koch H, Noga J 1997 J. Chem. Phys. 106 9639
[18] Martin J M L 1996 Chem. Phys. Lett. 259 669
[19] Dixon D A, de Jong W A, Peterson K A, McMahon T B 2005 J. Phys. Chem. A 109 4073
[20] Feller D, Peterson K A, Crawford T D 2006 J. Chem. Phys. 124 054107
[21] Feller D, Peterson K A 2007 J. Chem. Phys. 126 114105
[22] Balabanov N B, Peterson K A 2003 J. Phys. Chem. A 107 7465
[23] Balabanov N B, Peterson K A 2005 Theor. Chem. Acc. 114 283
[24] Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. 2 1552
[25] Kong F J, Du J G, Jiang G 2008 Acta Phys. Sin. 57 149 (in Chinese) [孔凡杰, 杜际广, 蒋刚 2008 57 149]
[26] Huang D H, Wang P H, Zhu Z H 2008 Acta Chim. Sinica 66 1915 (in Chinese) [黄多辉, 王藩侯, 朱正和 2008 化学学报 66 1915]
[27] Zhao J, Zeng H, Zhu Z H 2011 Acta Phys. Sin. 60 113102 (in Chinese) [赵俊, 曾晖, 朱正和 2011 60 113102]
[28] Zhu Z H, Yu H G 1997 Molecular Structure and Molecular Potential Energy Function (Beijing: Science Press) (in Chinese) [朱正和, 俞华根 1997 分子结构与势能函数 (北京: 科学出版社)]
[29] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold Company, New York)
[30] Wang R, Jiang G, Meng D Q, Zhu Z H 2009 Acta Phys. Chim. Sin. 25 1103 (in Chinese) [王蓉, 蒋刚, 蒙大桥, 朱正和 2009 物理化学学报 25 1103]
[31] 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]
[32] Wang J M, Sun J F 2011 Acta Phys. Sin. 60 123103 (in Chinese) [王杰敏, 孙金锋 2011 60 123103]
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