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Atomic orbitals with angularly dependentZeffto be used in molecular orbitals calculations

 

作者: E. Scrocco,   J. Tomasi,  

 

期刊: Molecular Physics  （Taylor Available online 1961）
卷期: Volume 4, issue 3  

页码: 193-197

 

ISSN:0026-8976

 

年代: 1961

 

DOI:10.1080/00268976100100271

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

A new type of atomic orbital is proposed for use in molecular problems of quantum mechanics. This orbital is formally similar to Slater's orbitals but is characterized by an effective nuclear chargeZeffwhich is an explicit function of the anglesϑandφ. The fundamental state of the molecule H2+is studied using such an orbital.

 

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