首页   按字顺浏览 期刊浏览 卷期浏览 Berechnung von Kernspinkopplungskonstanten einfacher Kohlenwasserstoffe aus NEMO-Wellen...
Berechnung von Kernspinkopplungskonstanten einfacher Kohlenwasserstoffe aus NEMO-Wellenfunktionen

 

作者: H. Frischleder,   D. Klöpper,  

 

期刊: Molecular Physics  (Taylor Available online 1970)
卷期: Volume 18, issue 1  

页码: 113-118

 

ISSN:0026-8976

 

年代: 1970

 

DOI:10.1080/00268977000100101

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

The contact contribution to13C-H,13C-13C and to geminal and vicinal coupling constants is calculated according to Pople and Santry's theory using molecular orbital wave functions developed by Newtonet al.(NEMO wave functions). The calculated13C-H and13C-13C coupling constants are in better agreement with experiment than those obtained by the EHT or CNDO method. This must be due to the inclusion of carbon 1sorbitals in the LCAO basis set of the NEMO wave function.

 

点击下载:  PDF (293KB)



返 回