First principles investigation of19F* nuclear quadrupole interaction in fourth group tetrafluorides

Autor:	Hwa Suck Cho, Christine H. Russell, M. Frank, W. Kreische, Sudha Srinivas, Ranjit Pati, K. Bonde Nielsen, G. Gowri, T. P. Das, Tina Briere
Rok vydání:	1995
Předmět:	Coupling constant Nuclear and High Energy Physics Basis (linear algebra) Chemistry Nuclear Theory Ionic bonding Condensed Matter Physics Atomic and Molecular Physics and Optics Angular distribution Group (periodic table) Quadrupole Physical and Theoretical Chemistry Atomic physics Spin (physics)
Zdroj:	Hyperfine Interactions. 96:213-221
ISSN:	1572-9540
Popis:	Using the Hartree-Fock-Roothaan procedure the nuclear quadrupole interactions of the19F (spin 5/2) nucleus in CF4, SiF4 and GeF4 are studied. The theoretical results explain within 10% the observed experimental measurements by the time-differential perturbed angular distribution technique, including the important feature of sharp decrease of the19F* nuclear quadrupole coupling constant in going from CF4 to SiF4, followed by an increase in going to GeF4, while a simple consideration of the ionic characters of the C-F, Si-F and Ge-F bonds together with Townes and Dailey theory would lead to a continuous decrease from CF4 to GeF4. The dependence of the results on the choice of basis sets and the role of many-body effects is discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a5a52b2f225fbd7befaaa26a63af72e9 https://doi.org/10.1007/bf02066284 Zobrazit plný text záznamu Full text from SpringerLink