CALCULATED INFRARED FREQUENCIES AND INTENSITIES OF THE HO2 RADICAL

被引：11

作者：

LAUDERDALE, WJ ^{[1
]}

CHENG, VG ^{[1
]}

WIERSCHKE, SG ^{[1
]}

机构：

[1] USAF ACAD,DEPT CHEM,COLORADO SPRINGS,CO 80840

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1994年 / 98卷 / 17期

关键词：

D O I：

10.1021/j100068a005

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：

G systematic study of basis set and correlation effects on the harmonic frequencies and infrared intensities of the HO2 radical has been conducted. Correlation consistent basis sets were employed at the SCF, MBPT(2) through MBPT(4), and CCSD levels of theory. The basis set effects yield the anticipated trends for the geometries and harmonic frequencies. The MBPT(n) calculations significantly overestimate the infrared intensities for HO2. Even at the CCSD level with the largest basis set used (aug-cc-pVTZ), the intensities are 36.2 (I-1), 41.9 (I-2), and 32.2 km/mol (I-3), overestimating the experimental values by factors of 8.0, 3.2, and 4.1, respectively. Comparison with previous work on HO2 and a discussion of the predictive ability for these methods are made.

引用

页码：4502 / 4505

页数：4

共 19 条

[1] COUPLED-CLUSTER APPROACH TO MOLECULAR-STRUCTURE AND SPECTRA - A STEP TOWARD PREDICTIVE QUANTUM-CHEMISTRY [J].