HNO分子基态的结构与解析势能函数研究

赵俊; 曾晖; 朱正和

doi:10.7498/aps.60.113102

摘要

应用群论及原子分子反应静力学的方法, 导出了HNO分子基态电子态和合理的离解极限.利用优选出的密度泛函理论B3LYP方法结合6-311G **优化计算了HNO分子基态的平衡结构和谐振频率.计算结果表明基态HNO分子稳定态为CS构型,电子组态为X1A',平衡核间距分别为RHN=0.1065 nm,RNO=0.1200 nm,键角HNO=108.60,离解能De=15.379 eV.基态简正振动频率分别为:弯曲振动频率1=1575.6351 cm-1,对称伸缩振动频率2=1673.2890 cm-1,反对称伸缩振动频率3=2837.7856 cm-1.在此基础上,应用多体项展式理论导出了基态HNO分子的全空间解析势能函数,该势能函数等值势能图准确再现了HNO分子平衡结构和离解能.

关键词:

Abstract

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.

Keywords:

作者及机构信息

1.
长江大学物理科学与技术学院,荆州 434023;

2.
四川大学原子与分子物理研究所,成都 610065

基金项目: 国家自然科学基金(批准号:11047176, 10676025)和湖北省教育厅科学研究项目(批准号:Q20111305, B20101303)资助的课题.

Authors and contacts

1.
School of Physical Science and Technology, Yangtze University, Jingzhou 434023, China;

2.
Institute of Atomic and Molecular Physics , Sichuan University, Chengdu 610065, China

参考文献

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[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
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[12]	Ellis B H, Ellison B G 1983 J. Chem. Phys. 78 6541
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[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
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[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)]
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施引文献

[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 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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