| The Geometry, Vibrational Frequencies and Thermodynamic Properties of Naphthalene Based on ab initio Calculation |
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| 引用本文： | 肖继梅,贡雪东,肖鹤鸣,丘应楠. The Geometry, Vibrational Frequencies and Thermodynamic Properties of Naphthalene Based on ab initio Calculation[J]. 分子科学学报, 1998, 0(3) |
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| 作者姓名： | 肖继梅 贡雪东 肖鹤鸣 丘应楠 |
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| 作者单位： | 南京理工大学化学系，美国天主教大学化学系 |
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| 摘 要： | 采用ａｂｉｎｉｔｉｏ方法，在ＨＦ／６３１Ｇ水平下计算了萘的几何构型和振动频率．计算所得几何构型和转动惯量与实验结果相符良好．计算所得振动频率平均比实验结果大９．５％左右；经校正（校正系数０．９０５）的计算频率与实验结果很接近．用校正后的频率计算所得不同温度下的热力学性质如标准熵、标准热容等与实验结果相吻合．
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| 关 键 词： | 萘；abinitio法；分子几何构型；振动频率；热力学性质 |
The Geometry, Vibrational Frequencies and Thermodynamic Properties of Naphthalene Based on ab initio Calculation |
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| Xiao Jimei , Gong Xuedong Xiao Heming Chiu Yingnan. The Geometry, Vibrational Frequencies and Thermodynamic Properties of Naphthalene Based on ab initio Calculation[J]. Journal of Molecular Science, 1998, 0(3) |
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| Authors: | Xiao Jimei Gong Xuedong Xiao Heming Chiu Yingnan |
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| Affiliation: | Xiao Jimei 1,2 Gong Xuedong 1 Xiao Heming 1 Chiu Yingnan 2 |
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| Abstract: | |
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| Keywords: | naphthalene ab initio method molecular geometry vibrational frequency thermodynamic property |
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