Semiempirical characterization of homonuclear diatomic ions: 6. Group VI and VII anions

被引:27
作者
Chen, ES [1 ]
Chen, ECM
机构
[1] Rice Univ, Ctr High Performance Software, Houston, TX 77005 USA
[2] Univ Houston, Houston, TX 77025 USA
关键词
D O I
10.1021/jp0268922
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
Sixteen Herschbach ionic Morse potential energy curves (HIMPEC) were classified using molecular ion formation M or dissociation D in a vertical transition. Two activation energies for thermal electron attachment to Cl-2, Br-2, and I-2 are reported from a reanalysis of electron-capture detector data. The HIMPEC for the diatomic halogens and oxygen are optimized by including new experimental data. All of the halogen curves are defined by at least three data points. Two new curves for the (2)Pi(g)(1/2) states of Br-2(-) and I-2(-) are constructed using a lower experimental dissociation energy. New electron-capture detector data for O-2 confirm multiple activation energies and electron affinities, E-a. The twelve M and twelve D curves for the 24 predicted anionic states of O-2 are calculated using E-a, vertical electron affinities, activation energies, frequencies, and estimated dissociation energies. Two curves are calculated from experimental data for anions Of S-2, Se-2, and Te-2.
引用
收藏
页码:169 / 177
页数:9
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