大连轻工业学院学报2001，Vol.20Issue(1)：13-17,5.
叠氮化银光解机理的理论研究（英文）
Theoretical study of the mechanics for the photodecomposition of AgN3
石守衡 1威斯戴姆勒 2石川 1戴洪义 1张绍印 1王少君1
作者信息
- 1. 大连轻工业学院化学工程系,辽宁,大连,116001
- 2. 鲁尔大学理论化学组,德国波洪44780
- 折叠
摘要
Abstract
Recently some new apparatus are developed to study thermal and photodecomposition mechanism of silver azide. The new experimental results are different from those reported previ- ously. We have analysed the experimental results with abinitio calculations (CASSCF, valence CI, MC-CEPA, ACPF and CEPA), assigned spectrum structure of AgN3, plot the potential ener- gy curves and reinterpreted the photodecomposition mechanism of the silver azide. The potential energy curves of two lowest singlet and two lowest triplet valence statesof AgN3 along AgN - NN distance R2 show that the two singlet valence states are involved in photodissociation of AgN3 at two peaks of 2.18 eV and 2.23 eV respectively.关键词
叠氮化银/光降解/从头计算法Key words
silver azide/light aging/Ab initio calculation分类
化学化工引用本文复制引用
石守衡,威斯戴姆勒,石川,戴洪义,张绍印,王少君..叠氮化银光解机理的理论研究（英文）[J].大连轻工业学院学报,2001,20(1):13-17,5.
