Number of the records: 1
Formulations of the closed-shell interactions in endohedral systems
- 1.
SYSNO ASEP 0346286 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Formulations of the closed-shell interactions in endohedral systems Author(s) Wang, C. (FI)
Straka, Michal (UOCHB-X) RID, ORCID
Pyykkö, P. (FI)Number of authors 3 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 23 (2010), s. 6187-6203Number of pages 17 s. Language eng - English Country GB - United Kingdom Keywords endohedral systems ; closed-shell interactions ; one-center expansion Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/09/2037 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000278364600029 DOI 10.1039/b922808j Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2011
Number of the records: 1