A THEORETICAL-STUDY OF SOLVENT EFFECTS ON THE RADIATIVE DEACTIVATION OF SINGLET MOLECULAR-OXYGEN (1-DELTA-G O2)

被引：17

作者：

MIKKELSEN, KV ^{[1
]}

AGREN, H ^{[1
]}

机构：

[1] UNIV UPPSALA, INST QUANTUM CHEM, S-75120 UPPSALA, SWEDEN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 16期

关键词：

D O I：

10.1021/j100379a014

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：

Using a multiconfigurational self-consistent reaction field method for a molecule in a cavity we investigate the solvation effects on electronic total energies, force constants, and equilibrium bond lengths of the 1Δg and 3Σg- states of solvated O2. From these data transition red shifts of radiative deactivation of singlet molecular oxygen (1Δg) are derived. © 1990 American Chemical Society.

引用

页码：6220 / 6227

页数：8

共 56 条

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