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Electron-vibration approximate method for hydrogen isotope compounds Al2O3X2 (X= H, D, T)

Yang Lei Shen Xiao-Hong Wang Ling Hu Lian-Rui

Electron-vibration approximate method for hydrogen isotope compounds Al2O3X2 (X= H, D, T)

Yang Lei, Shen Xiao-Hong, Wang Ling, Hu Lian-Rui
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  • The geometric configurations, vibration frequencies and thermodynamics properties of Al2O3X2 (X= H, D, T) molecular clusters with lower energy are optimized using the B3LYP/6-311++g (d, p) method. The changes of entropy, enthalpy and Gibbs free energy of the reactions between Al2O3 and hydrogen (deuterium or tritium) gas are calculated by the solid electron-vibration approximate method and thermodynamic formulae at temperatures of 298, 398, 498, 598, 698, 798, 898, 998 and 1098 K, and then the relationships between the equilibrium pressure of hydrogen (deuterium or tritium) gas and temperature in these reactions are obtained. The results show that the ground state of the gaseous Al2O3H2 is Al2O3X2 (X= H, D, T) (1A') Cs. Hydrogen can be displaced by deuterium; deuterium can be displaced by tritium in the reactions between Al2O3 and X2 with the productions of solid Al2O3X2 which relates to ground gaseous Al2O3X2 with Cs symmetry. This displacement sequence is opposite to that in the reactions between titanium and X2. These displacement effects are very weak, and they are weaker and weaker as the temperature increases.
    • Funds: Project supported by the Science Supporting Plan of Sichuan Province, China (Grant No. 2009PZ0055) and the Major Project of Education Department in Sichan Province, China (Grant No. 10ZA105).
    [1]

    Linevsky M J, White D, Mann D E 1964 J. Chem. Phys. 41 542

    [2]

    Cai M, Carter C C, Miller T A, Bondydey V E 1991 J. Chem. Phys. 95 73

    [3]

    Desai S R, Wu H, Rohlfing C M, Wang L S 1997 J. Chem. Phys. 106 73

    [4]

    Serebrennikov L V, Osin S B, Maltsev A A 1982 J. Mol. Struct. 81 25

    [5]

    Sonchlk S M, Andrews L, Cartson K D 1983 J. Phys. Chem. 87 2004

    [6]

    Andrews L, Burkholder T R, Yustein J T 1992 J. Phys. Chem. 96 10182

    [7]

    Bucher P R, Yetter A, Dryer F L, Parr T P, Hanson-Parr D M, Vicenzi E P 1996 26th Symposium (International) on Combustion, Combustion Institute Pittsburg, PA p1899

    [8]

    Friedman R, MaCek A 1963 9th Symposium (International) on Combustion, Combustion Institute Pittsburgh, PA p703

    [9]

    Mao H P, Wang H Y, Ni Y, Xu G L, Ma M Z, Zhu Z H, Tang Y J 2004 Acta Phys. Sin. 53 1766 (in Chinese) [毛华平, 王红艳, 倪羽, 徐国亮, 马美仲, 朱正和, 唐永建 2004 物理学报 53 1766]

    [10]

    Mao H P, Wang H Y, Tang Y J, Zhu Z H, Zheng S T 2004 Acta Phys. Sin. 53 37 (in Chinese) [毛华平, 王红艳, 唐永键, 朱正和, 郑少涛 2004 物理学报 53 37]

    [11]

    Li X X, Jia T Q, Feng D H, Xu Z Z 2004 Acta Phys. Sin. 53 2154 (in Chinese) [李晓溪, 贾天卿, 冯东海, 徐至展 2004 物理学报 53 2154]

    [12]

    Ma C L 2004 Acta Phys. Sin. 53 1952 (in Chinese) [马春兰 2004 物理学报 53 1952 ]

    [13]

    Hu Z L 2002 Material for Stored Hydrogen (Beijing: Chemical Industry Press) (in Chinese) [胡子龙 2002 储氢材料 (北京: 化学工业出版社)]

    [14]

    Cobos C J 2002 J. Mol. Struc. 581 17

    [15]

    Vacek G, De Leeuw B J, Schaefer III H F 1993 J. Chem. Phys. 98 8704

    [16]

    Pilgrim J S, Robbins D L, Duncan M A 1993 Chem. Phys. Lett. 202 203

    [17]

    Zhu Z H, Yu H G 1997 Molecular Structure and 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)]

    [18]

    Alexander O E 1977 Intermediate Quantum Theory of Crystalline Solids (Englewood Cliffs: Prentice-Hall Inc)

    [19]

    Herzberg G 1979 Molecular Spectra and Molecular Structure VI (Newyork: van Norstrand Reinhold Company)

    [20]

    Christopher J C 2002 Essentials of Computational Chemistry ( Chichester: John Wiley and Sons)

    [21]

    Zhu Z H, Liu Y C, Jiang G, Tan M L, Wu S, Jiang G Q, Luo D L 1998 Chin. J. Atomic and Molecular Physics 10 435 (in Chinese) [朱正和, 刘幼成, 蒋刚, 谭明亮, 武胜, 蒋国强, 罗德礼 1998 原子分子物理学报 10 435]

    [22]

    Zhu Z H, Sun Y, Zhong Z K, Zhang L, Wang H Y 2003 Chin. J. Atomic and Molecular Physics 20 525 (in Chinese) [朱正和, 孙颖, 钟正坤, 张莉, 王和义 2003 原子与分子物理学报 20 525]

    [23]

    Shen X H, Zhu Z H, Gao T, Luo S Z 2006 Acta Phys. Sin. 55 3420 (in Chinese) [谌晓洪, 朱正和, 高涛, 罗顺忠 2006 物理学报 55 3420]

    [24]

    Shen X H, Gao T, Luo S Z, Ma M Z, Xie A D, Zhu Z H 2006 Acta Phys. Sin. 55 1113 (in Chinese) [谌晓洪, 高涛, 罗顺忠, 马美仲, 谢安东, 朱正和 2006 物理学报 55 1113]

    [25]

    Gaussian 03, Revision B 03, Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery J A, Vreven Jr T, Kudin K N, Burant J C, Millam J M, Iyengar S S, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson G A, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox J E, Hratchian H P, Cross J B, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Ayala P Y, Morokuma K, Voth G A, Salvador P, Dannenberg J J, Zakrzewski V G, Dapprich S, Daniels A D, Strain M C, Farkas O, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Ortiz J V, Cui Q, Baboul A G, Clifford S, Cioslowski J, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Gonzalez C, Pople J A, 2003 Gaussian, Inc., Pittsburgh PA

  • [1]

    Linevsky M J, White D, Mann D E 1964 J. Chem. Phys. 41 542

    [2]

    Cai M, Carter C C, Miller T A, Bondydey V E 1991 J. Chem. Phys. 95 73

    [3]

    Desai S R, Wu H, Rohlfing C M, Wang L S 1997 J. Chem. Phys. 106 73

    [4]

    Serebrennikov L V, Osin S B, Maltsev A A 1982 J. Mol. Struct. 81 25

    [5]

    Sonchlk S M, Andrews L, Cartson K D 1983 J. Phys. Chem. 87 2004

    [6]

    Andrews L, Burkholder T R, Yustein J T 1992 J. Phys. Chem. 96 10182

    [7]

    Bucher P R, Yetter A, Dryer F L, Parr T P, Hanson-Parr D M, Vicenzi E P 1996 26th Symposium (International) on Combustion, Combustion Institute Pittsburg, PA p1899

    [8]

    Friedman R, MaCek A 1963 9th Symposium (International) on Combustion, Combustion Institute Pittsburgh, PA p703

    [9]

    Mao H P, Wang H Y, Ni Y, Xu G L, Ma M Z, Zhu Z H, Tang Y J 2004 Acta Phys. Sin. 53 1766 (in Chinese) [毛华平, 王红艳, 倪羽, 徐国亮, 马美仲, 朱正和, 唐永建 2004 物理学报 53 1766]

    [10]

    Mao H P, Wang H Y, Tang Y J, Zhu Z H, Zheng S T 2004 Acta Phys. Sin. 53 37 (in Chinese) [毛华平, 王红艳, 唐永键, 朱正和, 郑少涛 2004 物理学报 53 37]

    [11]

    Li X X, Jia T Q, Feng D H, Xu Z Z 2004 Acta Phys. Sin. 53 2154 (in Chinese) [李晓溪, 贾天卿, 冯东海, 徐至展 2004 物理学报 53 2154]

    [12]

    Ma C L 2004 Acta Phys. Sin. 53 1952 (in Chinese) [马春兰 2004 物理学报 53 1952 ]

    [13]

    Hu Z L 2002 Material for Stored Hydrogen (Beijing: Chemical Industry Press) (in Chinese) [胡子龙 2002 储氢材料 (北京: 化学工业出版社)]

    [14]

    Cobos C J 2002 J. Mol. Struc. 581 17

    [15]

    Vacek G, De Leeuw B J, Schaefer III H F 1993 J. Chem. Phys. 98 8704

    [16]

    Pilgrim J S, Robbins D L, Duncan M A 1993 Chem. Phys. Lett. 202 203

    [17]

    Zhu Z H, Yu H G 1997 Molecular Structure and 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)]

    [18]

    Alexander O E 1977 Intermediate Quantum Theory of Crystalline Solids (Englewood Cliffs: Prentice-Hall Inc)

    [19]

    Herzberg G 1979 Molecular Spectra and Molecular Structure VI (Newyork: van Norstrand Reinhold Company)

    [20]

    Christopher J C 2002 Essentials of Computational Chemistry ( Chichester: John Wiley and Sons)

    [21]

    Zhu Z H, Liu Y C, Jiang G, Tan M L, Wu S, Jiang G Q, Luo D L 1998 Chin. J. Atomic and Molecular Physics 10 435 (in Chinese) [朱正和, 刘幼成, 蒋刚, 谭明亮, 武胜, 蒋国强, 罗德礼 1998 原子分子物理学报 10 435]

    [22]

    Zhu Z H, Sun Y, Zhong Z K, Zhang L, Wang H Y 2003 Chin. J. Atomic and Molecular Physics 20 525 (in Chinese) [朱正和, 孙颖, 钟正坤, 张莉, 王和义 2003 原子与分子物理学报 20 525]

    [23]

    Shen X H, Zhu Z H, Gao T, Luo S Z 2006 Acta Phys. Sin. 55 3420 (in Chinese) [谌晓洪, 朱正和, 高涛, 罗顺忠 2006 物理学报 55 3420]

    [24]

    Shen X H, Gao T, Luo S Z, Ma M Z, Xie A D, Zhu Z H 2006 Acta Phys. Sin. 55 1113 (in Chinese) [谌晓洪, 高涛, 罗顺忠, 马美仲, 谢安东, 朱正和 2006 物理学报 55 1113]

    [25]

    Gaussian 03, Revision B 03, Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery J A, Vreven Jr T, Kudin K N, Burant J C, Millam J M, Iyengar S S, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson G A, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox J E, Hratchian H P, Cross J B, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Ayala P Y, Morokuma K, Voth G A, Salvador P, Dannenberg J J, Zakrzewski V G, Dapprich S, Daniels A D, Strain M C, Farkas O, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Ortiz J V, Cui Q, Baboul A G, Clifford S, Cioslowski J, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Gonzalez C, Pople J A, 2003 Gaussian, Inc., Pittsburgh PA

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  • Received Date:  02 February 2012
  • Accepted Date:  20 May 2012
  • Published Online:  05 December 2012

Electron-vibration approximate method for hydrogen isotope compounds Al2O3X2 (X= H, D, T)

  • 1. School of Physics-Chemistry, Xihua University, Chengdu 610039, China;
  • 2. Research Center for Advanced Computation, Xihua University, Chengdu 610039, China
Fund Project:  Project supported by the Science Supporting Plan of Sichuan Province, China (Grant No. 2009PZ0055) and the Major Project of Education Department in Sichan Province, China (Grant No. 10ZA105).

Abstract: The geometric configurations, vibration frequencies and thermodynamics properties of Al2O3X2 (X= H, D, T) molecular clusters with lower energy are optimized using the B3LYP/6-311++g (d, p) method. The changes of entropy, enthalpy and Gibbs free energy of the reactions between Al2O3 and hydrogen (deuterium or tritium) gas are calculated by the solid electron-vibration approximate method and thermodynamic formulae at temperatures of 298, 398, 498, 598, 698, 798, 898, 998 and 1098 K, and then the relationships between the equilibrium pressure of hydrogen (deuterium or tritium) gas and temperature in these reactions are obtained. The results show that the ground state of the gaseous Al2O3H2 is Al2O3X2 (X= H, D, T) (1A') Cs. Hydrogen can be displaced by deuterium; deuterium can be displaced by tritium in the reactions between Al2O3 and X2 with the productions of solid Al2O3X2 which relates to ground gaseous Al2O3X2 with Cs symmetry. This displacement sequence is opposite to that in the reactions between titanium and X2. These displacement effects are very weak, and they are weaker and weaker as the temperature increases.

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