The infrared spectrum of NO2+:: theory

被引：5

作者：

Bennett, FR

Critchley, ADJ

King, GC

McNab, IR

Shiell, RC

机构：

[1] Univ Newcastle Upon Tyne, Sch Nat Sci, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England

[2] Univ Manchester, Dept Phys & Astron, Manchester M13 9PL, Lancs, England

[3] CSIRO, Minerals, Bentley, WA 6982, Australia

[4] Univ Birmingham, Sch Phys & Astron, Birmingham B15 2TT, W Midlands, England

[5] Univ Birmingham, Sch Chem Sci, Birmingham B15 2TT, W Midlands, England

[6] Univ Sussex, Dept Phys, Brighton BN1 9RH, E Sussex, England

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 372卷 / 3-4期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(03)00444-5

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：

Although attempts to measure spectra of NO2+ Using ion beam spectroscopy have been unsuccessful to date we show that the Newcastle ion-beam/infrared laser beam spectrometer should be capable of recording the spectrum calculated here. We report ab initio calculations of infrared spectra of NO2+ between levels of the A 2 H electronic state. The accuracy of our potential energy function is established by using it to synthesize a previously recorded TPEsCO spectrum of NO2+. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：557 / 562

页数：6

共 29 条

[1] Coaxial ion beam/infrared laser beam spectrometer for investigating infrared spectra of doubly positively charged molecules (molecular dications) [J].