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采用从头算的偶合族理论和组态相互作用方法对NH, NO, HNO 自由基的基态结构进行研究, 借助多体项展式理论导出HNO 自由基的势能函数并绘制了等值势能图. 首次报道了HNO 自由基对称伸缩振动和旋转势能图中, 在O+NH→HNO, H+NO→HNO, N+HO→HNO 反应通道上都有鞍点出现, O 原子需要越过1.153 eV 的能垒, H 原子须克服1.683 eV 的能量, N 原子须克服2.126 eV 的能量才能生成稳定的HNO 自由基. 同时也首次报道了HNO(X1A’)自由基的同分异构体HON(X3A") 在势能曲线中的位置及HNO↔HON 转变所需的能量.The ab initio coupled-cluster theory and the configuration interaction method have been used to optimize the possible ground state structures of NH, NO and HNO. The potential energy functions of HNO have been derived from the many-body expansion theory. In the symmetric stretching vibration and rotation potential energy diagram of HNO, there are saddle points in reaction kinetics O+NH→HNO, H+NO→HNO, N+HO→HNO, when O, H, N atoms with the energies surpassing 1.153 eV, 1.683 eV, 2.216 eV respectively, a stable HNO molecule could be formed. These are reported for the first time so for as we know. In addition, It is reported that the position of HNO’s isomer in the curve and the energy of transition from HNO to HON are also determined.
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Keywords:
- HNO /
- ab initio /
- potential energy curve
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[2] Clement M J Y, Ramsay D A 1961 Can. J. Phys. 39 205
[3] Cashion J K, Polanyi J C 1959 J. Chem. Phys. 30 317
[4] Marilyn E, Jacox, Dolphus E, Milligan 1973 J Mole. Spect. 48 536
[5] Patrick R, Golden D M 1984 J. Phys. Chem. 88 491
[6] Muller R P, Murata S, Huber J R 1982 Chem. Phys. 66 237
[7] Alberto L, Manuela M, BjöSrn O R 1995 Chem. Phys. 196 437
[8] Jalbout A F, Darwish A M, Alkahby H Y 2002 J. Mole. Stru. 585 199
[9] Peter B 1979 Chem. Phys. 40 33
[10] Wu A A, Peyerimhoff S D, Buenker R J 1975 Chem. Phys. Lett. 35 316
[11] Philip A F 1976 Chem. Phys. Lett. 44 605
[12] Clough P N, Thrush B A, Ramsay D A, Stamper J G 1973 Chem. Phys. Lett. 23 155
[13] Cobos C J 1993 Chem. Phys. 178 1993
[14] Margules L, Demaison J, Boggs J E 2000 J. Mol. Stru. 500 245
[15] Dixon R N, Rosser C A 1985 J. Mol. Spect. 110 262
[16] 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]
[17] Shi D H, Liu H, Sun J F, Zhu Z L, Liu Y F 2010 Acta. Phys. Sin. 59 227 (in Chinese) [施德恒, 刘慧, 孙金峰, 朱遵略, 刘玉芳 2010 物理学报 59 227]
[18] Huber K P, Herzberg G 1979 Molecular Spectrum and Molecular Structure (IV) (New York: Van Nostrand)
[19] Xiong B K, Feng Y B, Wang L, Shi D H 2010 J. Anhui Nor. Univer. 33 226 (in Chinese) [熊宝库, 冯一兵, 王林, 施德恒 2010 安徽师范大学 33 226]
[20] Li Q, Zhu Z H 2006 Acta. Phys. Sin. 55 102 (in Chinese) [李权, 朱正和 2006 物理学报 55 102]
[21] Huang D H, Wang F H, Zhu Z H 2008 J. Sichuan Nor. Univer 31 456 (in Chinese) [黄多辉, 王藩侯, 朱正和 2008 四川师范大学 31 456]
[22] 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 分子结构和势能函数 (北京: 科学出版社)]
[23] Alfredo A, Miguel P 1992 J. Chem. Phys. 96 1265
[24] Zhou G D, Duan L Y 1995 Basis of Structural Chemistry (Bering: University Press) (in Chinese) [周公度, 段连运 1995 结构化学基础 (北京: 北京大学出版社)]
[25] Francisco J, 1996 Chem. Phys. Lett. 260 485
[26] Hassanzadeh P, Andrews L 1993 J. Phys. Chem. 97 4910
[27] Han X Q, Jiang L J, Liu Y F 2009 Acta. Phys. Sin. 9 1000 (in Chinese) [韩晓琴, 蒋丽娟, 刘玉芳 2010 物理学报 59 1000]
[28] Shi D H, Liu H, Sun J F, Zhu Z L, Liu Y F 2010 Acta. Phys. Sin. 59 0227 (in Chinese) [施德恒, 刘慧, 孙金峰, 朱遵略, 刘玉芳 2010 物理学报 59 0227]
[29] Chen X H, Jiang Y, Liu Y R, Wang L, Du Q 2012 Acta. Phys. Sin. 61 013101 (in Chinese) [谌晓洪, 蒋燕, 刘议蓉, 王玲, 杜泉 2012 物理学报 61 013101]
[30] Han X Q, Xiao X J, Liu Y F 2012 Acta. Phys. Sin. 61 163101 (in Chinese) [韩晓琴, 肖夏杰, 刘玉芳 2012 物理学报 61 163101]
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[1] Dalby F W 1958 Can. J. Phys. 36 1336
[2] Clement M J Y, Ramsay D A 1961 Can. J. Phys. 39 205
[3] Cashion J K, Polanyi J C 1959 J. Chem. Phys. 30 317
[4] Marilyn E, Jacox, Dolphus E, Milligan 1973 J Mole. Spect. 48 536
[5] Patrick R, Golden D M 1984 J. Phys. Chem. 88 491
[6] Muller R P, Murata S, Huber J R 1982 Chem. Phys. 66 237
[7] Alberto L, Manuela M, BjöSrn O R 1995 Chem. Phys. 196 437
[8] Jalbout A F, Darwish A M, Alkahby H Y 2002 J. Mole. Stru. 585 199
[9] Peter B 1979 Chem. Phys. 40 33
[10] Wu A A, Peyerimhoff S D, Buenker R J 1975 Chem. Phys. Lett. 35 316
[11] Philip A F 1976 Chem. Phys. Lett. 44 605
[12] Clough P N, Thrush B A, Ramsay D A, Stamper J G 1973 Chem. Phys. Lett. 23 155
[13] Cobos C J 1993 Chem. Phys. 178 1993
[14] Margules L, Demaison J, Boggs J E 2000 J. Mol. Stru. 500 245
[15] Dixon R N, Rosser C A 1985 J. Mol. Spect. 110 262
[16] 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]
[17] Shi D H, Liu H, Sun J F, Zhu Z L, Liu Y F 2010 Acta. Phys. Sin. 59 227 (in Chinese) [施德恒, 刘慧, 孙金峰, 朱遵略, 刘玉芳 2010 物理学报 59 227]
[18] Huber K P, Herzberg G 1979 Molecular Spectrum and Molecular Structure (IV) (New York: Van Nostrand)
[19] Xiong B K, Feng Y B, Wang L, Shi D H 2010 J. Anhui Nor. Univer. 33 226 (in Chinese) [熊宝库, 冯一兵, 王林, 施德恒 2010 安徽师范大学 33 226]
[20] Li Q, Zhu Z H 2006 Acta. Phys. Sin. 55 102 (in Chinese) [李权, 朱正和 2006 物理学报 55 102]
[21] Huang D H, Wang F H, Zhu Z H 2008 J. Sichuan Nor. Univer 31 456 (in Chinese) [黄多辉, 王藩侯, 朱正和 2008 四川师范大学 31 456]
[22] 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 分子结构和势能函数 (北京: 科学出版社)]
[23] Alfredo A, Miguel P 1992 J. Chem. Phys. 96 1265
[24] Zhou G D, Duan L Y 1995 Basis of Structural Chemistry (Bering: University Press) (in Chinese) [周公度, 段连运 1995 结构化学基础 (北京: 北京大学出版社)]
[25] Francisco J, 1996 Chem. Phys. Lett. 260 485
[26] Hassanzadeh P, Andrews L 1993 J. Phys. Chem. 97 4910
[27] Han X Q, Jiang L J, Liu Y F 2009 Acta. Phys. Sin. 9 1000 (in Chinese) [韩晓琴, 蒋丽娟, 刘玉芳 2010 物理学报 59 1000]
[28] Shi D H, Liu H, Sun J F, Zhu Z L, Liu Y F 2010 Acta. Phys. Sin. 59 0227 (in Chinese) [施德恒, 刘慧, 孙金峰, 朱遵略, 刘玉芳 2010 物理学报 59 0227]
[29] Chen X H, Jiang Y, Liu Y R, Wang L, Du Q 2012 Acta. Phys. Sin. 61 013101 (in Chinese) [谌晓洪, 蒋燕, 刘议蓉, 王玲, 杜泉 2012 物理学报 61 013101]
[30] Han X Q, Xiao X J, Liu Y F 2012 Acta. Phys. Sin. 61 163101 (in Chinese) [韩晓琴, 肖夏杰, 刘玉芳 2012 物理学报 61 163101]
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