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Calculation of vibronic magnetic rotational strengths in formaldehyde

Authors :
Robert E. Linder
Lloyd Seamans
Albert Moscowitz
Edward Bunnenberg
Source :
The Journal of Chemical Physics. 60:1943-1951
Publication Year :
1974
Publisher :
AIP Publishing, 1974.

Abstract

The magnetic rotational strengths (MRS) associated with the non‐totally‐symmetric vibrations in formaldehyde are calculated with CNDO/2 wave functions. The effects of configuration interaction are examined. We have also identified a single term that dominates the MRS. This raises the possibility of an economy of thought in attempts at correlating MRS data with molecular structure in the case of magnetic dipole allowed transitions.

Details

ISSN :
10897690 and 00219606
Volume :
60
Database :
OpenAIRE
Journal :
The Journal of Chemical Physics
Accession number :
edsair.doi...........4931ef70ca1b936421815931a56fb394