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.
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