ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The hyperfine coupling constants (hfcc) Aiso and Aij are calculated for the atoms of NH2 in its two lowest-lying electronic states at various molecular geometries by means of the ab initio multireference configuration interaction method. The vibronically averaged values of the hfccs for the K=0 and 1 levels in 14N 1H2 in the energy range up to 20 000 cm−1 are computed. Polarization effects which determine Aiso as well as a simple model to describe the dipolar hfccs are discussed. All results are in excellent agreement with experimental data.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.462814