A Theoretical Study of the Potential Energy Surface and the Vibrational Excited States for O3

被引：0
|
作者：
Xian Hui [1 ]
Xie Daiqian [1 ]
Yan Guosen [1 ]
机构：
[1] Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China
来源：
ACTA PHYSICO-CHIMICA SINICA | 1997年 / 13卷 / 10期
关键词：
Ozone molecule; Excited vibrational states; Potential energy surface;
D O I：
10.3866/PKU.WHXB19971001
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The excited vibrational states of the ozone molecule are studied using the vibrationally self-consistent field-configuration interaction (SCF-CI) procedure. In order to reproduce the observed vibrational band origins well, the potential energy surface for the electronic ground state of O-3 is optimized using the recently observed vibrational band origins up to 4400 cm(-1). The root-mean-square error of this fitting for the 3D observed vibrational energy levels is 0.47 cm(-1). All the calculated band origins are within 1.0 cm(-1) of the observed values.
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收藏
页码：865 / 867
页数：3
相关论文
共 9 条
  • [1] INFRARED-SPECTRA OF 16O3 AND 18O3 - DARLING AND DENNISON RESONANCE AND ANHARMONIC POTENTIAL FUNCTION OF OZONE
    BARBE, A
    SECROUN, C
    JOUVE, P
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1974, 49 (02) : 171 - 182
  • [2] IMPROVED ANALYTIC POTENTIAL MODELS FOR BENT AB2 MOLECULES
    BASTIDA, A
    ZUNIGA, J
    REQUENA, A
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1989, 136 (01) : 185 - 196
  • [3] VIBRATIONAL FREQUENCIES OF OZONE - A MULTICONFIGURATIONAL APPROACH
    BOROWSKI, P
    ANDERSSON, K
    MALMQVIST, PA
    ROOS, BO
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (08): : 5568 - 5577
  • [4] LINE POSITIONS AND INTENSITIES FOR THE 2-NU(1)+NU(2)+NU(3) BAND OF O-16(3)
    BOUAZZA, S
    BARBE, A
    PLATEAUX, JJ
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1995, 171 (01) : 86 - 90
  • [5] LINE POSITIONS AND INTENSITIES OF THE NU-1+2-NU-2+NU-3 AND 2-NU-2+2-NU-3 BANDS OF O-16(3)
    BOUAZZA, S
    BARBE, A
    MIKHAILENKO, S
    PLATEAUX, JJ
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1994, 166 (02) : 365 - 371
  • [6] JOHNSON BR, 1977, J CHEM PHYS, V67, P4086, DOI 10.1063/1.435384
  • [7] XIE D, 1993, CHINESE CHEM LETT, V4, P175
  • [8] A refined potential energy function for the electronic ground state of NO2
    Xie, DQ
    Yan, GS
    [J]. MOLECULAR PHYSICS, 1996, 88 (05) : 1349 - 1355
  • [9] Xie DQ, 1996, SCI CHINA SER B, V39, P439
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