0181203 - UFCH-W 20010118 RIV US eng J - Journal Article
Slavíček, Petr - Roeselová, Martina - Jungwirth, Pavel - Schmidt, B.
Preference of Cluster Isomers as a Result of Quantum Delocalization: Potential Energy Surfaces and Intermolecular Vibrational States of Ne...HBr, Ne...HI, and HI(Ar)n (n=1-6).
Journal of Chemical Physics. Roč. 114, č. 4 (2001), s. 1539-1548. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT LN00A032
Grant - others:Volkswagen Stiftung(DE) I/75908
Institutional research plan: CEZ:AV0Z4040901
Keywords : cluster * isomer * vibrational states
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.147, year: 2001

Intermolecular vibrational states are calculated for Ne...HBr, Ne...HI, and HI(Ar)n (n=1-6) complexes using potential energy surfaces constructed by accurate ab initio methods. Potentials of rare gas--hydrogen halide clusters exhibit two collinear minima, one corresponding to hydrogen lying between the heavy atoms, and the other to hydrogen facing away from the rare gas atom. The relative depths of the two minima are a result of a subtle balance between polarization and dispersion interactions.
Permanent Link: http://hdl.handle.net/11104/0077789