Application of SINDO1 to phosphorus compounds
作者:
Karl Jug,
Joachim Schulz,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1988)
卷期:
Volume 9,
issue 1
页码: 40-50
ISSN:0192-8651
年代: 1988
DOI:10.1002/jcc.540090106
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractSINDO1 calculations are presented for ground state geometries, heats of formation, ionization potentials and dipole moments. These calculations are based on a new parametrization of SINDO1 for second‐row elements which features inclusion of 3dorbitals and zero point energies. The comparison shows an improvement over MNDO, especially for hypervalent phosphorus compound
点击下载:
PDF
(736KB)
返 回