Quantum chemical predictions of structures and vibrational spectra of formaldehyde and related molecules

被引：14

作者：

Jalbout, AF ^{[1
]}

El-Nahas, AM

机构：

[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

[2] Dillard Univ, Dept Phys, New Orleans, LA 70112 USA

[3] EJMAPS Org, Metairie, LA 70005 USA

[4] Menoufia Univ, Fac Sci, Dept Chem, Shibin Al Kawm, Egypt

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 671卷 / 1-3期

关键词：

formaldehyde derivatives; thioformaldehyde derivatives; vibrational frequencies; B3LYP; density functional theory;

D O I：

10.1016/j.theochem.2003.10.064

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Hybrid density functional theory (B3LYP) has been evaluated as a practical tool for calculations on infrared vibrational frequencies and absorption intensities for WXYZ molecules where (W and X = H, F, Cl, Y = C, Si and Z = O, S). The theoretical results are compared with the most current experimental data. (C) 2003 Published by Elsevier B.V.

引用

页码：125 / 132

页数：8

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