Influence of spin contamination and basis set on electrostatic potential and Hfs coupling constants of organic radicals
- 1 January 1976
- journal article
- research article
- Published by Springer Nature in Theoretical Chemistry Accounts
- Vol. 41 (2) , 177-182
- https://doi.org/10.1007/bf01178077
Abstract
No abstract availableKeywords
This publication has 28 references indexed in Scilit:
- Ion pairs formed by alkali metals. Part 1.—Complexes of lithium, sodium and potassium with 4-nitropyridineJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1975
- Ultraviolet and electron spin resonance spectra of nitropyridines and nitropyridine N-oxidesThe Journal of Physical Chemistry, 1973
- Molecular orbital theory of the electronic structure of organic compounds. XIX. Geometries and energies of C3H5 cations. Energy relations among allyl, vinyl, and cyclopropyl cationsJournal of the American Chemical Society, 1973
- Molecular orbital theory of the electronic structure of organic compounds. X. Systematic study of geometries and energies of AHn molecules and cationsJournal of the American Chemical Society, 1971
- Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic MoleculesThe Journal of Chemical Physics, 1971
- Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic OrbitalsThe Journal of Chemical Physics, 1969
- Potential functions and the bonding in the XCO free radicalsJournal of the American Chemical Society, 1968
- Electronic states of azabenzenes: A critical reviewJournal of Molecular Spectroscopy, 1967
- Unrestricted Hartree—Fock Calculations. I. An Improved Method of Computing Spin PropertiesThe Journal of Chemical Physics, 1964
- On the structure of 4-nitropyridine-N-oxideActa Crystallographica, 1956