Relativistic self-consistent-field methods for molecules. III. All-electron calculations on diatomics HI, HI+, AtH, and AtH+
- 15 August 1992
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 97 (4) , 2271-2275
- https://doi.org/10.1063/1.463118
Abstract
All‐electron relativistic and nonrelativistic self‐consistent‐field programs have been developed and calculations on diatomics HI, HI+, AtH, and AtH+ have been performed to get the spectroscopic constants. The results of HI, HI+, and AtH agree fairly well with those by the effective‐core potential methods. The relativistic contractions of bond lengths of AtH and AtH+ are found to be about 2%. Contrary to the common belief, the harmonic frequencies found from the relativistic calculations are smaller than those of the nonrelativistic calculations.Keywords
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