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Potential Energy Surfaces of Nitrogen Dioxide for the Ground State |
| SHAO Ju-Xiang1,2;ZHU Zheng-He2;CHENG Xin-Lu2;YANG Xiang-Dong2 |
| 1Key Laboratory of Computational Physics, Yibin University, Yibin 6440072Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 |
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SHAO Ju-Xiang, ZHU Zheng-He, CHENG Xin-Lu et al 2007 Chin. Phys. Lett. 24 1879-1882 |
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Abstract The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie--Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2(C2V, X2A1), such
as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N--O (R1), in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and D8h symmetries, such as equilibrium geometry structures and energies, are
calculated by the ab initio (CBS-Q) method.
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| Keywords:
31.50.Bc
33.15.Hp
33.15.Fm
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Received: 20 March 2007
Published: 25 June 2007
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| PACS: |
31.50.Bc
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(Potential energy surfaces for ground electronic states)
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33.15.Hp
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(Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics))
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33.15.Fm
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(Bond strengths, dissociation energies)
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[1] Yoshino K, Esmond J R and Parkinson W H 1997 Chem. Phys. 221 169
[2] Merienne M F, Jenouvrier A and Coquart B 1995 J. Atmos. Chem. 20 281
[3] Jackels C F and Davidson E R 1976 J. Chem. Phys. 652941
[4] Hardwick J L and Brand J C D 1976 Can. J. Phys. 5 80
[5] Delon A, Heilliette S and Jost R 1998 Chem. Phys. 238465
[6] Heilliette S, Delon A, Grebenshchikov S Y et al 2001 Phys.Chem. $($Munich$)$ 215 1069
[7] Mahapatra S, K\"oppel H, Cederbaum L S et al 2000 Chem.Phys. 259 211
[8] Stolyarov D, Polyakova E, Bezel I et al 2002 Chem. Phys.Lett. 358 71
[9] Say\'os R, Oliva C and Gonz\'olez M 2002 J. Chem. Phys. 117 670
[10] Kurkal V, Fleurat-Lessard P and Schinke R 2003 J. Chem.Phys. 119 1489
[11] Shao J X, Cheng X, Yang X D et al 2006 Chin. Phys. Lett. 23 819
[12] Zhu Z H and Yu HG 1997 Molecular Structure and MolecularPotential Energy Function (Beijing: Science Press) (in Chinese)
[13] Li Q, Wang H Y and Zhu Z H 2003 Acta Chim. Sin. 61 1930 (in Chinese)
[14] Wang H Y and Zhu Z H 1999 Acta Phys. Sin. 482215 (in Chinese)
[15] Wang R, Sheng Y, Yang C L et al 2002 J. Mol. Struct.:Theochem. 587 25
[16] Montgomery J A Jr, Frisch M J, Ochterski J W et al 1999 J.Chem. Phys. 110 2822
[17] Hardwick J L and Brand J C 1973 Chem. Phys. Lett. 21458
[18] Walch S P J 1995 Chem. Phys. 102 4189
[19] Borisenko K B, Kolonits M, Rozsindai B et al 1997 J. Molec.Struct. 413-414 121
[20] Luo Y R 2003 Handbook of Bond Dissociation Energies inOrganic Compounds (New York: CRC) p 304
[21] Zhu Z H 1996 Atomic and Molecular Reaction Statics (Beijing:Science Press) p 30 (in Chinese)
[22] Murrell J N, Carter S, Farantos S C et al 1984 MolecularPotential Energy Surfaces (New York: Wiley) p12
[23] Huxley P and Murrell J N J 1983 Chem. Soc. FaradayTrans. II 79 323
[24] Varandas A J C 2003 J. Chem. Phys. 119 2596
[25] Huber K P and Herzberg G 1979 Molecular Spectra MolecularStructure IV. Constants of Diatomic Molecules (New York: Van NostrandReinhold Company) p 476
[26] Bowman W C and Lucia D F C 1979 J. Chem. Phys. 77 92
[27] Georges R, Delon A and Jost R 1995 J Chem. Phys. 1031732
[28] Harding L B, Stark H, Troe J et al 1999 Phys. Chem. Chem.Phys. 1 63 |
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