Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
109 (1998), S. 3185-3196
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
In this paper we set the formal bases for the calculation of the magnetic susceptibility and of the nuclear magnetic shielding tensors for molecular solutes described within the framework of the polarizable continuum model (PCM). The theory has been developed at self-consistent field (SCF) level and adapted to be used within the framework of some of the computational procedures of larger use, i.e., the gauge invariant atomic orbital method (GIAO) and the continuous set gauge transformation method (CSGT). The numerical results relative to the magnetizabilities and chemical shielding of acetonitrile and nitrometane in various solvents computed with the PCM-CSGT method are also presented. © 1998 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.476910
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