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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
Source PublicationACTA CHIMICA SLOVENICA
Volume54Issue:4Pages:769-777
SubtypeArticle
AbstractHybrid 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.
KeywordHalogenated Methane Halogenated Silane Halogenated Germane Vibrational Analysis Density Functional Theory
WOS HeadingsScience & Technology ; Physical Sciences
WOS KeywordHALOGEN-SUBSTITUTED METHANES ; AB-INITIO ; INFRARED-SPECTRUM ; STANNYL HALIDES ; FORCE-FIELDS ; DERIVATIVES ; METHYL ; THERMOCHEMISTRY ; IONIZATION ; MOLECULES
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000252091300015
Citation statistics
Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/5805
Collection青海盐湖研究所知识仓储
Affiliation1.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
Recommended Citation
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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