Geometry predictions, vibrational analysis and IR intensities of XH3Y (X=C, Si, Ge, Y=F, Cl, Br) calculated by hybrid density functional theory, 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 functional theory, MP2 and MP4 methods
	Jalbout, Abraham F.1; Trzaskowski, Bartosz 2; Xia, Yuanzhi 3; Li, Yahong 3,4
	2007
发表期刊	ACTA CHIMICA SLOVENICA
卷号	54 期号:4 页码:769-777
关键词	Halogenated Methane Halogenated Silane Halogenated Germane Vibrational Analysis Density Functional Theory
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.
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/5805
专题	青海盐湖研究所知识仓储中国科学院青海盐湖研究所
作者单位	1.Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 04510, DF, Mexico 2.Univ Arizona, Dept Chem, Tucson, AZ 85721 USA 3.Chinese Acad Sci, Qinghai Inst Salt Lakes, Xining 810008, Peoples R China 4.Suzhou Univ, Dept Chem, Suzhou 215006, Peoples R China
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 functional theory, 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 functional theory, 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 functional theory, MP2 and MP4 methods".ACTA CHIMICA SLOVENICA 54.4(2007):769-777.