Resolving discrepancies between theory and experiment: IR spectrum of the proton-shared HBr:pyridine complex

被引：11

作者：

DelBene, JE ^{[1
]}

Szczepaniak, K ^{[1
]}

Chabrier, P ^{[1
]}

Person, WB ^{[1
]}

机构：

[1] UNIV FLORIDA, DEPT CHEM, GAINESVILLE, FL 32611 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 25期

关键词：

D O I：

10.1021/jp9711454

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 computed MP2/6-31+G(d,p) structure of the HBr:pyridine complex and the computed harmonic and experimental spectra of this complex agree that HBr:pyridine is stabilized by a proton-shared hydrogen bond. However, differences are evident between the computed and experimental spectral patterns with respect to the frequencies and intensities of strong bands. Solution of a one-dimensional nuclear vibrational equation along the normal coordinate mode allows for an estimation of an anharmonicity of the proton-stretching motion. When an anharmonic stretching force constant is used to recompute the spectrum, excellent agreement is found between theory and experiment.

引用

页码：4481 / 4483

页数：3

共 16 条

[1] MANY-BODY PERTURBATION-THEORY APPLIED TO ELECTRON PAIR CORRELATION ENERGIES .1. CLOSED-SHELL FIRST-ROW DIATOMIC HYDRIDES [J].