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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
Source PublicationACTA CHIMICA SLOVENICA
ISSN1318-0207
Volume54Issue:4Pages:769-777
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. 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.
Other Abstract英文摘要
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/2295
Collection青海盐湖研究所知识仓储
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 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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