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题名: Geometry predictions, vibrational analysis and IR intensities of XH3Y(X=C, Si, Ge, Y=F, Cl, Br) calculated by hybrid density functionaltheory, MP2 and MP4 methods
作者: Jalbout, Abraham F. ;  Trzaskowski, Bartosz ;  Xia, Yuanzhi ;  Li, Yahong
刊名: ACTA CHIMICA SLOVENICA
出版日期: 2007
卷号: 54, 期号:4, 页码:769-777
中文摘要: Hybrid density functional theory B3LYP, B1LYP, B3P86, MPW1PW91 and B3PW91 methods as well as MP2 and MP4 methods at the 6-311++G (3df, 3pd) level of theory are used for the calculations of geometrical parameters, infrared vibrational frequencies and absorption intensities of XH3Y (X=C, Si, Ge and Y=F, Cl, Br) set of molecules. All of the calculated results are compared with the most recent experimental data. The advantages of DFT methods are exhibited from the comparison and discussion. The basis set effect is also considered and the optimal theoretical methods for the discussed systems are recommended. Hybrid density functional theory B3LYP, B1LYP, B3P86, MPW1PW91 and B3PW91 methods as well as MP2 and MP4 methods at the 6-311++G (3df, 3pd) level of theory are used for the calculations of geometrical parameters, infrared vibrational frequencies and absorption intensities of XH3Y (X=C, Si, Ge and Y=F, Cl, Br) set of molecules. All of the calculated results are compared with the most recent experimental data. The advantages of DFT methods are exhibited from the comparison and discussion. The basis set effect is also considered and the optimal theoretical methods for the discussed systems are recommended.
英文摘要: 英文摘要
收录类别: SCI
语种: 英语
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内容类型: 期刊论文
URI标识: http://ir.isl.ac.cn/handle/363002/2295
Appears in Collections:青海盐湖研究所知识仓储(2014年之前)_期刊论文

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Recommended Citation:
Jalbout, Abraham F.,Trzaskowski, Bartosz,Xia, Yuanzhi,et al. Geometry predictions, vibrational analysis and IR intensities of XH3Y(X=C, Si, Ge, Y=F, Cl, Br) calculated by hybrid density functionaltheory, MP2 and MP4 methods[J]. ACTA CHIMICA SLOVENICA,2007,54(4):769-777.
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