| O3势能面和振动激发态的理论研究 |
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| 引用本文： | 先晖,谢代前,鄢国森. O3势能面和振动激发态的理论研究[J]. 物理化学学报, 1997, 13(10): 865-867. DOI: 10.3866/PKU.WHXB19971001 |
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| 作者姓名： | 先晖 谢代前 鄢国森 |
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| 作者单位： | Department of Chemistry,Sichuan University,Chengdu 610064 |
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| 摘 要： | 由于O3在大气化学中的重要作用，近年来针对它的实验和理论研究皆较活跃．尽管对O3的高振动激发态已进行过广泛的研究［“］，得到过多种由实验光谱定出的势能面［‘，’］或由从头算得到的势能函数【‘］，但由于近年来又增加了一些新的高精度的振转光谱实验数据k，’」，而以
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| 关 键 词： | O3 振动激发态 势能面 |
| 收稿时间： | 1997-06-10 |
| 修稿时间： | 1997-07-28 |
A Theoretical Study of the Potential Energy Surface and the Vibrational Excited States for O_3 |
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| Xian Hui, Xie Daiqian, Yan Guosen. A Theoretical Study of the Potential Energy Surface and the Vibrational Excited States for O_3[J]. Acta Physico-Chimica Sinica, 1997, 13(10): 865-867. DOI: 10.3866/PKU.WHXB19971001 |
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| Authors: | Xian Hui Xie Daiqian Yan Guosen |
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| Affiliation: | Department of Chemistry,Sichuan University,Chengdu 610064 |
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| Abstract: | 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 O3 is optimized using the recently observed vibrational band origins up to 4400 cm-1. The root-mean-square error of this fitting for the 30 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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| Keywords: | Ozone molecule Excited vibrational states Potential energy surface |
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