Geometry and frequencies of the halothane molecule

被引：10

作者：

Meléndez, FJ

Palafox, MA

机构：

[1] Benemerita Univ Autonoma Puebla, Fac Ciencias Computac, Lab Comp Cient, Puebla 72570, Mexico

[2] Univ Complutense, Fac Ciencias Quim, Dept Quim Fis Espectroscopia 1, ES-28040 Madrid, Spain

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 493卷

关键词：

halothane; gaseous general anesthetics; ab initio methods; geometry; frequencies;

D O I：

10.1016/S0166-1280(99)00238-9

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：

The gaseous general anesthetic halothane (CF3-CHBrCl) was studied by ab initio and density functional methods. The calculated vibrational spectrum was compared with the experimental ones. Scaling coefficients were used in the frequencies to improve the theoretical spectra, with errors lower than 0.5%. The infrared and Raman spectra were predicted. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：179 / 185

页数：7

共 20 条

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[Anonymous], 1995, MODERN DENSITY FUNCT

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