MRD-CI STUDY OF THE ELECTRONIC-SPECTRUM OF THE FLUOROFORMYL RADICAL FCO

被引：8

作者：

KROSSNER, T ^{[1
]}

VETTER, R ^{[1
]}

ZULICKE, L ^{[1
]}

PEYERIMHOFF, SD ^{[1
]}

机构：

[1] WISSENSCHAFTLER INTEGRAT PROGRAMM,ARBEITSGRP PHYS CHEM DYNAM,RUDOWER CHAUSSEE 5,O-1199 BERLIN,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 193卷 / 04期

关键词：

D O I：

10.1016/0009-2614(92)85661-S

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：

Multireference configuration-interaction calculations (MRD-CI) are carried out to obtain a theoretical prediction of the electronic spectrum of the fluoroformyl radical FCO up to energies of approximately 12 ev, including Rydberg s and p states. Furthermore, an estimation of the oscillator strengths for doublet transitions is given. The spectrum is characterized by three low-lying doublet states at 4.2, 5.4 and 6.1 eV, whereas the first quartet states as well as the first members of the Rydberg series are located in the energy region between 7 and 8 eV. Parallels are drawn with corresponding theoretical data obtained for the formyl radical and with available experimental findings.

引用

页码：236 / 242

页数：7

共 38 条

[1] ELECTRON SPIN RESONANCE SPECTRUM OF FCO [J].