Effect of Spin—Orbit Interactions on the Zero-Field Splitting of the NH Radical

We have calculated the spin—orbit contributions to the zero-field splitting of the NH radical and found them to be 0.496 cm−1. As this value is over 25% of the experimental ZFS, we conclude that it is not permissible to neglect spin—orbit contributions when calculating ZFS parameters.

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 1966-08, Vol.45 (3), p.767-773
Main Authors: McIver, James W., Hameka, Hendrik F.
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We have calculated the spin—orbit contributions to the zero-field splitting of the NH radical and found them to be 0.496 cm−1. As this value is over 25% of the experimental ZFS, we conclude that it is not permissible to neglect spin—orbit contributions when calculating ZFS parameters.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1727678