In:
The Journal of Chemical Physics, AIP Publishing, Vol. 98, No. 12 ( 1993-06-15), p. 9748-9757
Abstract:
We have investigated the potential temperature independent van Vleck paramagnetism of closed shell diatomic hydrides with six valence electrons. More specifically, we have studied the magnetizability of the first row hydrides BeH−, BH, CH+, of the second row hydrides MgH−, AlH, and SiH+, and of the third row hydride GeH+. The magnetizability was calculated using a gauge origin independent method at the uncorrelated SCF level within the random-phase approximation (RPA) as well as at different correlated levels within the second-order polarization propagator approximation (SOPPA) or various coupled cluster polarization propagator approximations (CCDPPA/CCSDPPA). We find that BH, CH+, and SiH+ are paramagnetic, MgH−, AlH, and GeH+ are diamagnetic and BeH− is a borderline case tilting towards paramagnetism. It is primarily variations in the diamagnetic contribution to the magnetizability that determine the overall sign of the magnetizability.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1993
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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