Ab initio study of pernitric acid: Comparison with experimental spectra

被引：20

作者：

Chen, Z ^{[1
]}

Hamilton, TP ^{[1
]}

机构：

[1] UNIV ALABAMA, DEPT CHEM, BIRMINGHAM, AL 35294 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 39期

关键词：

D O I：

10.1021/jp961772d

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：

A high-level ab initio theoretical study has been performed on the spectra and bond energies of pernitric acid, HO2NO2. Excellent agreement with experimental rotational constants, N-15 NMR chemical shifts, HO2 + NO2 reaction enthalpy, and vibrational frequencies are obtained. Slight revisions of low-frequency normal modes have been made. Vertical excitations are computed by CASPT2 for comparison with future high-resolution UV-visible spectra and match the low resolution UV-visible spectra of pernitric acid in solution. The optimized geometries reported are superior to previous microwave structures because assumptions of bond lengths and angles from the analogous nitric acid and hydrogen peroxide molecules introduce significant errors.

引用

页码：15731 / 15734

页数：4

共 35 条

[31] DENSITY-MATRIX AVERAGED ATOMIC NATURAL ORBITAL (ANO) BASIS-SETS FOR CORRELATED MOLECULAR WAVE-FUNCTIONS .1. 1ST ROW ATOMS [J].