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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, Bartosz2; Xia, Yuanzhi3; Li, Yahong3,4
2007
发表期刊ACTA CHIMICA SLOVENICA
卷号54期号:4页码:769-777
文章类型Article
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.
关键词Halogenated Methane Halogenated Silane Halogenated Germane Vibrational Analysis Density Functional Theory
WOS标题词Science & Technology ; Physical Sciences
关键词[WOS]HALOGEN-SUBSTITUTED METHANES ; AB-INITIO ; INFRARED-SPECTRUM ; STANNYL HALIDES ; FORCE-FIELDS ; DERIVATIVES ; METHYL ; THERMOCHEMISTRY ; IONIZATION ; MOLECULES
收录类别SCI
语种英语
WOS研究方向Chemistry
WOS类目Chemistry, Multidisciplinary
WOS记录号WOS:000252091300015
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
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
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
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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 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.
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