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Study of the hyperfine coupling constants of the molecules NH2, NHD and ND2

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
172
Issue
2
Identifiers
DOI: 10.1016/0009-2614(90)87294-2

Abstract

Abstract In the present paper we calculate the magnetic hyperfine coupling constants (hfcc) α iso and A ij of the ground states of the isotopes NH 2, NHD and ND 2 using truncated MR-CI methods. Differences from other theoretical methods and shortcomings of the truncated CI approach in calculating α iso are studied. Polarization effects with determine α iso, as well as a simple model to describe the dipolar hfcc's, are discussed. All results are in excellent agreement with experimental data. It is shown that ab initio methods are able to obtain reliable values for off-diagonal values of A ij which are difficult to measure experimentally.

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