| S7环的振动光谱的理论研究 |
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| 引用本文： | 池贤兴,田善喜,徐克尊.S7环的振动光谱的理论研究[J].光谱学与光谱分析,2000,20(5):704-705. |
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| 作者姓名： | 池贤兴 田善喜 徐克尊 |
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| 作者单位： | 1. 中国科学技术大学近代物理系,原子分子物理实,验室,230027,合肥;温州师范学院物理系,325003,温州
2. 中国科学技术大学近代物理系,原子分子物理实,验室,230027,合肥 |
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| 基金项目： | 中国科学院资助项目，19634040， |
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| 摘 要： | 在从头算层次上采用自洽场ＨＦ方法与杂化的密度泛函Ｂ３ＬＹＰ方法以及基组３－２１＋Ｇ（ｄ）与６－３１＋Ｇ（ｄ），优化了Ｓ７环ｃｈａｉｒ和ｂｏａｔ分子构型。接着在优化结构基础上，计算了Ｓ７环两种构型的振动光谱、简谐振动模式对称性和红外谱线相对强度。计算结果与实验数据进行了比较。
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| 关 键 词： | S7环 从头算方法 振动光谱 硫原子团簇 |
A Theoretical Study on Vibrational Spectra of S7 Rings |
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| Xianxing CHI,Shanxi TIAN,Kezun XU.A Theoretical Study on Vibrational Spectra of S7 Rings[J].Spectroscopy and Spectral Analysis,2000,20(5):704-705. |
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| Authors: | Xianxing CHI Shanxi TIAN Kezun XU |
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| Institution: | Laboratory of Atomic and Molecular Physics, Department of Modern Physics, University of Science and Technology of China, 230027 Hefei. |
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| Abstract: | The geometries of S 7 rings with the chair-t yp e and boat-type conformations have been optimized using SCF-HF and hybrid dens ity functional methods (B3LYP) with the split valence 3-21+G(d) and 6-31+G(d) ba sis sets.Vibrational spectra of S 7 rings have been predicted by using the same two methods:B3LYP/6-31+G(d) and HF/3-21+G(d) over the geometries optimized abov e,respectively.The symmetries of normal vibrational modes have been assigned.We also make comparisons between the present predictions and the previous experimen tal data. |
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| Keywords: | S 7 cluster Ab initio Density functional m ethods Vibrational spectra |
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