0181380 - UFCH-W 20020040 RIV US eng J - Článek v odborném periodiku
Šindelka, Milan - Špirko, Vladimír - Jungwirth, Pavel
Electrons Weakly Bound to Hydrogen Bonded Clusters: A Pseudopotential Model Including Dispersion Interactions.
Journal of Chemical Physics. Roč. 117, č. 11 (2002), s. 5113-5123. ISSN 0021-9606. E-ISSN 1089-7690
Grant CEP: GA MŠMT LN00A032
Grant ostatní: VW(DE) I/75908
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: dipole bound anions * excess electron * pseudopotential
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.998, rok: 2002

A pseudopotential model for the description of binding of an excess electron to polar clusters or molecules is presented. In addition to Coulomb, short range repulsion, and polarization interactions between the excess electron and the neutral core, the model also accounts for dispersion within a second order perturbation treatment. The pseudopotential, which should enable future dynamical calculations coupling the excess electron with nuclear motions, is successfully tested against ab initio results.
Trvalý link: http://hdl.handle.net/11104/0077961