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采用耦合簇CCSD(T)方法结合系列相关一致基组aug-cc-pVXZ (X=D,T,Q,5) 对基态SN-分子离子(X3∑-) 进行了结构优化和单点能扫描计算. 用四种方法进行基组外推得到该体系的平衡核间距Re=0.15852 nm, 谐振频率ωe=948.05 cm-1, 离解能De=3.934 eV均与实验数据符合得很好. 对单点能扫描结果用9参数Murrell-Sorbie势能函数进行了最小二乘拟合, 得到了体系的解析势能函数表达式, 并进一步推导出了体系的力常数和光谱常数. 拟合所得势能曲线准确地再现了SN-分子离子的离解能和平衡结构特征. 通过求解核运动的径向薛定谔方程, 得到了无转动SN- (X3∑-) 的全部振动态, 并进一步计算出了各振动能级相应的分子常数. 与实验结果及其他理论研究结果的对比表明, 本文关于SN-分子离子平衡常数和光谱常数的计算结果达到了较高的精度, 能为进一步的实验探测和理论研究提供参考依据.
[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 物理学报 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 物理学报 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 物理学报 58 6873]
[32] Wang J M, Sun J F 2011 Acta Phys. Sin. 60 123103 (in Chinese) [王杰敏, 孙金锋 2011 物理学报 60 123103]
-
[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 物理学报 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 物理学报 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 物理学报 58 6873]
[32] Wang J M, Sun J F 2011 Acta Phys. Sin. 60 123103 (in Chinese) [王杰敏, 孙金锋 2011 物理学报 60 123103]
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