AB-INITIO COMPUTATION OF THE SPIN POPULATION OF SUBSTITUTED ALPHA-NITRONYL NITROXIDE RADICALS

Authors
NOVOA JJ MOTA F VECIANA J CIRUJEDA J
Citation
Jj. Novoa et al., AB-INITIO COMPUTATION OF THE SPIN POPULATION OF SUBSTITUTED ALPHA-NITRONYL NITROXIDE RADICALS, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 271, 1995, pp. 79-90
Citations number
18
Categorie Soggetti
Crystallography
Journal title
Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals → ACNP
ISSN journal
1058725X
Volume
271
Year of publication
1995
Pages
79 - 90
Database
ISI
SICI code
1058-725X(1995)271:<79:ACOTSP>2.0.ZU;2-8
Abstract
The ability of various ab initio methods (UHF, ROHF, MCSCF, MP2, CISD, CCD) to reproduce the experimental information on the spin distributi on over various substituted a-nitronyl nitroxide radicals was tested u sing various basis sets which range from single zeta to near Hartree-F ock limit quality.