FULL CI CALCULATIONS OF THE MAGNETIZABILITY AND ROTATIONAL G-FACTOR OF THE HYDROGEN MOLECULE

Authors
RUUD K ASTRAND PO HELGAKER T MIKKELSEN KV
Citation
K. Ruud et al., FULL CI CALCULATIONS OF THE MAGNETIZABILITY AND ROTATIONAL G-FACTOR OF THE HYDROGEN MOLECULE, Journal of molecular structure. Theochem, 388, 1996, pp. 231-235
Citations number
32
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
388
Year of publication
1996
Pages
231 - 235
Database
ISI
SICI code
0166-1280(1996)388:<231:FCCOTM>2.0.ZU;2-2
Abstract
We present full CI results for the magnetizability and rotational g fa ctor of the hydrogen molecule. Convergence of the results with respect to the size of the one-particle basis has been considered, as well as corrections for rovibrational effects. Our results at T = 300 K are: (-67.13 +/- 0.04). 10(-30) JT(-2) for the isotropic magnetizability, ( 8.91 +/- 0.03). 10(-30) JT(-2) for the magnetizability anisotropy and 0.8817 +/- 0.0002 for the rotational g factor. The results are compare d with molecular beam experiments and other theoretical results.