| C_4S_4~(m-)(m=0,1,2,3,4)的从头算研究2.成键状况、电离势和振动频率 |
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| 引用本文： | 周立新,黄尊行,田安民,吴立明,胡建明,李俊.C_4S_4~(m-)(m=0,1,2,3,4)的从头算研究2.成键状况、电离势和振动频率[J].结构化学,1999,18(3):192-198. |
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| 作者姓名： | 周立新 黄尊行 田安民 吴立明 胡建明 李俊 |
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| 作者单位： | 1. 福州大学化学系,福州,350002,结构化学国家重点实验室,福州,350002
2. 四川大学化学系,成都,610064 |
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| 摘 要： | 在ＲＨＦ（基离子在ＵＨＦ）／６－３１Ｇ，６－３１Ｇ＊和６－３１＋Ｇ水平用从头算和Ｂｏｙｓ定域化方法计算了Ｃ４Ｓ４ｍ－（ｍ＝０，１，２，３，４）的电子结构、电离势和定域化分子轨道。讨论了其成键特征和电离势与ΔＥＳＣＦ的关系。在６－３１Ｇ水平用ａｂｉｎｉｔｉｏ解析方法计算它们的谐振动频率。电子结构计算结果和Ｂｏｙｓ定域化分子轨道及振动分析结果与优化的平衡几何和相对稳定性相一致
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| 关 键 词： | 成键特征，Boys定域化方法，电离势，振动频率 |
Ab initio study of C4S4m-(m=0,1,2,3,4)2. The Bonding, Ionization Potential and Vibrational Frequency |
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| ZHOU Li-Xina,HUANG Zun-Xing,TIAN An-Min,WU Li-Ming,HU Jian-Ming,LI Jun-Qian.Ab initio study of C4S4m-(m=0,1,2,3,4)2. The Bonding, Ionization Potential and Vibrational Frequency[J].Chinese Journal of Structural Chemistry,1999,18(3):192-198. |
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| Authors: | ZHOU Li-Xina HUANG Zun-Xing TIAN An-Min WU Li-Ming HU Jian-Ming LI Jun-Qian |
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| Abstract: | The electronic structures and ionization potential of C4S4m-(m=0,1,2,3,4) are calculated at the RHF(UHF)/631G, RHF(UHF)/631G* and RHF(UHF)/631 G levels using ab initio SCF and Boys localized molecular orbital(LMO) approaches. The characteristic of bonding and the relationship between ionization potential and corresponding ESCF are discussed. Vibrational frequencies, IR intensities, intrinsic frequencies and force constants have been calculated at the 631G level by analytical second derivatives at the optimized equilibrium geometries. The results of the electronic structure and Boys LMO calculations and the vibrational analyses are consistent with the optimized equilibrium geometries. |
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| Keywords: | chemical bonding Boys LMO ionization potential vibrational frequency |
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