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

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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
ISSN	1318-0207
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.
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
推荐引用方式 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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