Calculation of the hyperfine constants of phosphorus-containing radicals

Autor:	Luc G. Vanquickenborne, Minh Tho Nguyen, Leif A. Eriksson, Steven Creve
Rok vydání:	1997
Předmět:	Coupling constant Chemistry Radical Isotropy Biophysics Ab initio Condensed Matter Physics law.invention law Physical chemistry Molecule Physical and Theoretical Chemistry Atomic physics Electron paramagnetic resonance Molecular Biology Hyperfine structure Basis set
Zdroj:	Molecular Physics. 91:537-550
ISSN:	1362-3028 0026-8976
DOI:	10.1080/002689797171427
Popis:	The hyperfine coupling constants of some small radicals containing phosphorus (PH, PH2, PF2, PCl2, PH3 +, PH4, H3PF, HPF3) and for which experimental values are available are investigated using ab initio MO and DFT methods. Geometries were obtained at the UMP2, UQCISD and B3LYP levels, in combination with the 6-311G(d,p) basis set. The isotropic hyperfine coupling constants were calculated using the above methods with a variety of basis sets, in particular for the B3LYP method. For the smallest radicals (PH, PH2, PH3 + and PH4), UQCISD(T) calculations also were performed using a finite field method. 4 Anistropic coupling constants were calculated using the PWP density functionals. The influence of geometry is discussed, pointing out that UMP2 yields geometries closer to the UQCISD than the B3LYP for this type of molecules. It is shown again that DFT, when used in conjunction with purposely tailored basis sets, is a very economic alternative to highly correlated MO methods for computing the hyperfine prope...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ebd7c1ed62f3203c27ed77bbc5a8d51f https://doi.org/10.1080/002689797171427 Zobrazit plný text záznamu