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

✍ Scribed by K. Funken; B. Engels; S.D. Peyerimhoff; F. Grein

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 638 KB
Volume: 172
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)87294-2

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✦ Synopsis

In the present paper we calculate the magnetic hypertine coupling constants (hfcc) air0 and A, of the ground states of the isotopes NH*, NHD and ND2 using truncated MR-CI methods. Differences from other theoretical methods and shortcomings of the truncated CI approach in calculating ai, are studied. Polarization effects which determine a,, 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, which are difficult to measure experimentally.

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