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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

 

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