CALCULATIONS OF MAGNETIC-PROPERTIES .4. ELECTRON-CORRELATED MAGNETIZABILITIES AND ROTATIONAL G-FACTORS FOR 9 SMALL MOLECULES

被引:60
作者
CYBULSKI, SM
BISHOP, DM
机构
[1] Department of Chemistry, University of Ottawa, Ottawa
关键词
D O I
10.1063/1.467234
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Calculations of the magnetizabilities and the rotational g factors at the self-consistent-field (SCF) and second-order Moller-Plesset perturbation theory (MP2) levels of theory are reported for H-2, N-2, F-2, HF, CO, HCN, HNC, H2O, and NH3. The sums rules, that verify the reliability of the calculations, are shown to be well satisfied. The second-order correlation corrections to the magnetizabilities are found to be small, thus substantiating the generally observed good agreement between the experimental and SCF results. Vibrational corrections to the properties of the diatomic molecules are given. Very good agreement is found between the experimental and vibrationally corrected MP2 rotational g factors for the diatomic molecules.
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页码:2019 / 2026
页数:8
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