Number of the records: 1
Formulations of the closed-shell interactions in endohedral systems
- 1.0346286 - ÚOCHB 2011 RIV GB eng J - Journal Article
Wang, C. - Straka, Michal - Pyykkö, P.
Formulations of the closed-shell interactions in endohedral systems.
Physical Chemistry Chemical Physics. Roč. 12, č. 23 (2010), s. 6187-6203. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GA203/09/2037
Grant - others:7th Framework Program(XE) 230955
Institutional research plan: CEZ:AV0Z40550506
Keywords : endohedral systems * closed-shell interactions * one-center expansion
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010
An attempt is made to express the interaction energy in an endohedral A@B system starting from a one-center (r)l/(r)l+1 expansion. Electrostatic, induction, and dispersion contributions are obtained from Rayleigh–Schrödinger perturbation theory.
Permanent Link: http://hdl.handle.net/11104/0187354
Number of the records: 1