Title Transcription
I_3Cl^+_2SbCl^-_6 ニオケル カクシキョク ケツゴウ テイスウ ノ CNDO/2 ケイサン
Title Alternative
CNDO/2 Calculation of Nuclear Quadrupole Coupling Constants in I_3Cl^+_2SbCl^-_6
File
language
jpn
Author
Mishima, Mitsuo
Description
The tight-binding approximation using the CNDO/2 method has been extended to inorganic polymeric chains containing 4th -row elements and the CNDO/2 parameters have been evaluated. This method is used to estimate nuclear quadrupole coupling constants at the halogen and antimony sites in I_3Cl^+_2SbCl^-_6. The NQR parameters obtained from orbital populations have been compared with experimental data. The calculated orientations of the principal axes of the field gradients at the halogen sites are in complete agreement with those determined by Zeeman analysis of NQR, whereas for the coupling constants the quantitative agreement is only fair.
Subject
四極結合定数
強い結合の近似
CNDO/2法
quadrupole coupling constant
tight-bindingapproximation
CNDO/2 method
Journal Title
Bulletin of Shimane Medical University
Volume
13
Start Page
59
End Page
67
ISSN
03879097
Published Date
1990-12-01
NCID
AN00107602
Publisher
島根医科大学
NII Type
Departmental Bulletin Paper
Format
PDF
Text Version
出版社版
OAI-PMH Set
Faculty of Medicine