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A CNDO calculation of nuclear spin-spin coupling constants in hydrocarbons

 

作者: R. Ditchfield,   J.N. Murrell,  

 

期刊: Molecular Physics  (Taylor Available online 1968)
卷期: Volume 14, issue 5  

页码: 481-486

 

ISSN:0026-8976

 

年代: 1968

 

DOI:10.1080/00268976800100601

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

The nuclear spin-spin coupling constants in methane, cthane, ethylene and acetylene are calculated using the Ramsey perturbation formalism. SCF MO's determined by the CNDO method are used to construct the ground state and all singly-excited triplet states. The coupling constants with and without configuration interaction between the triplet states are compared with independent electron calculations, full SCF calculations and experiment. The results show considerable improvement over those obtained by independent electron methods and are in reasonable agreement with experiment and the full SCF calculations.

 

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