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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
[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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[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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