Pseudopotential calculations on the ground state of the alkaline-earth monohydride ions
作者:
Patricio Fuentealba,
Orfa Reyes,
期刊:
Molecular Physics
(Taylor Available online 1987)
卷期:
Volume 62,
issue 6
页码: 1291-1296
ISSN:0026-8976
年代: 1987
DOI:10.1080/00268978700102971
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The ground state potential energy curves of alkaline-earth monohydride ions have been investigated. A pseudopotential formalism including a corepolarization potential has been used. For the valence correlation energy a local spin density functional with corrections for self interaction has been employed. Dissociation energies, bond lengths and vibrational frequencies are reported, and so are the vertical and adiabatic ionization potentials of the alkali and alkaline-earth monohydrides, which were obtained using the same theoretical model. A discussion and a comparison with other values, both theoretical and experimental, are also included.
点击下载:
PDF (317KB)
返 回