THEORETICAL STUDIES OF ATMOSPHERIC TRIATOMIC-MOLECULES - NEW ABINITIO RESULTS FOR THE 1-PI-G-1-DELTA-U VERTICAL STATE ORDERING IN CO2

被引：58

作者：

ENGLAND, WB ^{[1
]}

ERMLER, WC ^{[1
]}

机构：

[1] ARGONNE NATL LAB,DIV CHEM,ARGONNE,IL 60439

来源：

JOURNAL OF CHEMICAL PHYSICS | 1979年 / 70卷 / 04期

关键词：

D O I：

10.1063/1.437688

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：

Vertical energy levels are computed with MC-CI wave functions for the 1Δu valence state and the 1Π g mixed character state of CO2, and for the 2Πg state of CO2+. Using the computed MC-CI results and results from previous work, vertical energy levels for the low-lying valence states, mixed character states, and Rydberg states of CO2 are determined. An adiabatic correlation diagram for these states is constructed for the process CO2→CO + O. Qualitative features in the potential energy surfaces which arise from the ordering are discussed. Comparisons with theory and experiment are given. © 1979 American Institute of Physics.

引用

页码：1711 / 1719

页数：9

共 22 条

[1]

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[2]

DIXON RN, 1966, P R SOC LONDON A, V275, P431

[3]

DUNCAN ABF, 1971, RYDBERG SERIES ATOMS

[4] THEORETICAL STUDIES OF ATMOSPHERIC TRIATOMIC-MOLECULES - ABINITIO EQUATIONS OF MOTION EXCITATION-ENERGIES FOR VALENCE STATES OF CONFIGURATION 1PI3G2PI1U IN CO2 [J].