Influence of the vibrational zero-point energy correction on the amine inversion barrier and the far-infrared spectrum of methylamine

被引：20

作者：

Smeyers, YG

Villa, M

机构：

[1] CSIC, Inst Estructura Mat, Madrid 28006, Spain

[2] Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Mexico City 09340, DF, Mexico

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 324卷 / 04期

关键词：

D O I：

10.1016/S0009-2614(00)00603-5

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 vibrational zero-point energy correction is determined for the methyl torsion and amine hydrogen wagging potential energy function. It is found that the amine inversion barrier increases from 1727.27 cm(-1) up to 1850.65 cm(-1) which is in better agreement with the value of 1937 cm(-1) deduced from experiment. In addition, the splittings calculated for the fundamental band reproduce fairly well the experimental data. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：273 / 278

页数：6

共 4 条

[1] VIBRATIONAL CORRECTION FOR METHYLAMINE AND DETERMINATION OF THE ZERO-POINT AVERAGE STRUCTURE
IIJIMA, T
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1986, 59 (03) : 853 - 858
[2] A theoretical determination of the methyl and aldehydic torsion far-infrared spectrum of propanal-d0 with the vibrational zero point correction
Smeyers, YG
Villa, M
JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (10): : 4087 - 4093
[3] Influence of zero-point energy correction on effective nucleon mass in derivative coupling models
Shu, S
Li, JR
HIGH ENERGY PHYSICS AND NUCLEAR PHYSICS-CHINESE EDITION, 2003, 27 (03): : 223 - 226
[4] MULTIBODY EXPANSION WITH ZERO-POINT VIBRATIONAL-ENERGY CORRECTION COMBINED WITH GROUP THEORETICAL-ANALYSIS FOR M2X+ (M=LI, NA X=F, CL)
SHALABI, AS
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1991, 82 (3-4): : 371 - 380

← 1 →