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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
Jalbout, Abraham F.; Trzaskowski, Bartosz; Xia, Yuanzhi; Li, Yahong
2007
发表期刊ACTA CHIMICA SLOVENICA
ISSN1318-0207
卷号54期号:4页码:769-777
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.
其他摘要英文摘要
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/2295
专题青海盐湖研究所知识仓储
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GB/T 7714
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.
APA Jalbout, Abraham F.,Trzaskowski, Bartosz,Xia, Yuanzhi,&Li, Yahong.(2007).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.ACTA CHIMICA SLOVENICA,54(4),769-777.
MLA Jalbout, Abraham F.,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".ACTA CHIMICA SLOVENICA 54.4(2007):769-777.
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