A further study of the products of scandium and dioxygen reactions

被引：65

作者：

Bauschlicher, CW

Zhou, MF

Andrews, L

Johnson, JRT

Panas, I

Snis, A

Roos, BO

机构：

[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA

[2] Univ Virginia, Charlottesville, VA 22901 USA

[3] Univ Gothenburg, Dept Chem, S-41296 Gothenburg, Sweden

[4] Ctr Chem, Dept Theoret Chem, S-22100 Lund, Sweden

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 28期

关键词：

D O I：

10.1021/jp9908808

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 products of the reaction of Sc and dioxygen have been reinvestigated. By adding the electron-trapping molecule CCl4 additional information about the IR spectra has been obtained, as well as the observation of new bands. New ab initio calculations are also performed on possible products of the Sc plus O-2 reaction. The previously observed band at 722.5 cm(-1) is assigned as the b(2) mode of ScO2-. Bands arising from ScO+, Sc(O-2)(+), and(O-2)ScO are also assigned. We are still unable to assign any bands to OScO. The problems associated with the computational study of ScO2 are discussed.

引用

页码：5463 / 5467

页数：5

共 37 条

[1] 2ND-ORDER PERTURBATION-THEORY WITH A COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD REFERENCE FUNCTION [J].