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The ground electronic state and the reasonable dissociation limit of HNO molecule are determined based on the group theory and the atomic and molecular reaction statics. The energy, the equilibrium geometry and the harmonic frequency of the ground electronic state of HNO are calculated using the density functional theory B3LYP method in combination with the 6-311G ** basis set. The computational results show that the ground state of HNO molecule has CS symmetry, its ground electronic state is X1A', and the equilibrium parameters of the structure are RHN=0.1065nm, RNO=0.1200 nm,HNO=108.60, dissociation energy De=15.379 eV, bending vibrational frequency 1=1575.6351 cm-1, symmetric stretch frequency 2=1673.2890 cm-1, and asymmetric stretch frequency 3=2837.7856 cm-1. Then the analytic potential energy function of HNO molecule is derived by the many-body expansion theory. The potential curves correctly describe the configurations and the dissociation energy for the HNO molecule.
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Keywords:
- potential energy function /
- spectrum data /
- density functional method
[1] Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰、程新路、唐海燕、王全武、苏欣纺 2010 物理学报 59 4556]
[2] Huang D H, Wang F H, Zhu Z H 2008 Acta Chiem. Sin. 66 1915 (in Chinese) [黄多辉、王藩侯、朱正和 2008 化学学报 66 1915]
[3] Graedel T E, Langer W D, Frerking M A 1982 Astrophys. J. Suppl. Ser. 48 321
[4] Viala Astron Y P 1986 Astrophys. J. Suppl. Ser. 64 391
[5] Miller J A, Bowman C T 1989 Prog. Energy Combust. Sci. 15 287
[6] Soto M R, Page M, McKee M L 1986 Chem. Phys. Lett. 84 351
[7] DeMore W B, Sander S P, Golden D M, Hampson R F, Kurylo M J, Howard C J, Ravishankara A R, Kolb C E, Molina M J 1992 Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, Evaluation No. 10, August 15 NASA JPL Publication 92-20
[8] Viereck R A, Bernstein L S, Mende S B, Murad E G, Swenson R Pike 1993 C. P. J. Spacecr. Rockets 30 724
[9] Pauzat F, Ellinger Y, Berthier G, Gerin M, Viala Y 1991 Chem. Phys. 174 71
[10] Guadagnini R G, Schatz C, Walch S P 1995 J. Chem. Phys. 102 784
[11] Carter S, Mills I M, Murrell J N 1979 J. Chem. Soc. Faraday Trans. 21 148
[12] Ellis B H, Ellison B G 1983 J. Chem. Phys. 78 6541
[13] Robins K A, Farley J W, Toto J L 1993 J. Chem. Phys. 99 9770
[14] Benton E H, Barney E G 2009 Org. Lett. 11 2719
[15] Ling Y, Mills C, Weber R, Yang L, Zhang Y 2010 J. Am. Chem. Soc. 132 1583
[16] Carter S, Dixon R N 1985 Mol. Phys. 55 701
[17] Walch S P, Rohlfing C M 1989 J. Chem. Phys. 91 2939
[18] Lee T J 1993 J. Chem. Phys. 99 9783
[19] Mordaunt D H, Flothmann H, Stumpf M, Keller H M, Beck C, Schinke R, Yamashita K 1997 J. Chem. Phys. 107 6603
[20] Zhu Z H 1996 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 1996 原子分子反应静力学(北京:科学出版社)]
[21] Dalby F W 1958 Can. J. Phys. 36 1336
[22] 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分子结构与分子势能函数(北京:科学出版社)]
[23] Huber K P, Herzberg G 1978 Molecular Spectra and Molecular Structure IV Constants of DiatomicMolecules. (New York: VanNostrand Reinhold Company)
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[1] Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰、程新路、唐海燕、王全武、苏欣纺 2010 物理学报 59 4556]
[2] Huang D H, Wang F H, Zhu Z H 2008 Acta Chiem. Sin. 66 1915 (in Chinese) [黄多辉、王藩侯、朱正和 2008 化学学报 66 1915]
[3] Graedel T E, Langer W D, Frerking M A 1982 Astrophys. J. Suppl. Ser. 48 321
[4] Viala Astron Y P 1986 Astrophys. J. Suppl. Ser. 64 391
[5] Miller J A, Bowman C T 1989 Prog. Energy Combust. Sci. 15 287
[6] Soto M R, Page M, McKee M L 1986 Chem. Phys. Lett. 84 351
[7] DeMore W B, Sander S P, Golden D M, Hampson R F, Kurylo M J, Howard C J, Ravishankara A R, Kolb C E, Molina M J 1992 Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, Evaluation No. 10, August 15 NASA JPL Publication 92-20
[8] Viereck R A, Bernstein L S, Mende S B, Murad E G, Swenson R Pike 1993 C. P. J. Spacecr. Rockets 30 724
[9] Pauzat F, Ellinger Y, Berthier G, Gerin M, Viala Y 1991 Chem. Phys. 174 71
[10] Guadagnini R G, Schatz C, Walch S P 1995 J. Chem. Phys. 102 784
[11] Carter S, Mills I M, Murrell J N 1979 J. Chem. Soc. Faraday Trans. 21 148
[12] Ellis B H, Ellison B G 1983 J. Chem. Phys. 78 6541
[13] Robins K A, Farley J W, Toto J L 1993 J. Chem. Phys. 99 9770
[14] Benton E H, Barney E G 2009 Org. Lett. 11 2719
[15] Ling Y, Mills C, Weber R, Yang L, Zhang Y 2010 J. Am. Chem. Soc. 132 1583
[16] Carter S, Dixon R N 1985 Mol. Phys. 55 701
[17] Walch S P, Rohlfing C M 1989 J. Chem. Phys. 91 2939
[18] Lee T J 1993 J. Chem. Phys. 99 9783
[19] Mordaunt D H, Flothmann H, Stumpf M, Keller H M, Beck C, Schinke R, Yamashita K 1997 J. Chem. Phys. 107 6603
[20] Zhu Z H 1996 Atomic and Molecular Reaction Statics (Beijing: Science Press) (in Chinese) [朱正和 1996 原子分子反应静力学(北京:科学出版社)]
[21] Dalby F W 1958 Can. J. Phys. 36 1336
[22] 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分子结构与分子势能函数(北京:科学出版社)]
[23] Huber K P, Herzberg G 1978 Molecular Spectra and Molecular Structure IV Constants of DiatomicMolecules. (New York: VanNostrand Reinhold Company)
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