Zobrazeno 1 - 10
of 27
pro vyhledávání: '"S. M. Cybulski"'
Autor:
M. M. Szczȩśniak, S. M. Cybulski, Alexei A. Buchachenko, Grzegorz Chałasiński, Jacek Jakowski
Publikováno v:
The Journal of Chemical Physics. 112:5852-5865
A combined ab initio atoms-in-molecule approach was implemented to model the photoelectron spectra of the ArO− anion. The lowest adiabatic states of Σ and Π symmetry of ArO and ArO− were investigated using the fourth-order Moller–Plessett per
Autor:
Roman V. Krems, S. M. Cybulski, M. M. Szczȩśniak, Alexei A. Buchachenko, Grzegorz Chal, Rudolf Burcl, asiński
Publikováno v:
The Journal of Chemical Physics. 109:2144-2154
The lowest states of Σ and Π symmetry of Rg⋯Cl (Rg=He, Ne, Ar) complexes were investigated using the coupled cluster approach with single, double, and noniterative triple excitations (CCSD(T)) in an extended basis set including bond functions. Th
Publikováno v:
The Journal of Chemical Physics. 103:299-308
The nonadditive interactions in the Ar2Cl− cluster are studied using the supermolecular Mo/ller–Plesset perturbation theory in conjunction with the perturbation theory of intermolecular forces. The three‐body effect is rigorously dissected into
Publikováno v:
The Journal of Chemical Physics. 101:10708-10716
The nonadditive effects are studied in Ar2HX (X=F, Cl) clusters using the supermolecular Mo/ller–Plesset perturbation theory in conjunction with the perturbation theory of intermolecular forces. The range of geometrical variations include the rotat
Publikováno v:
The Journal of Chemical Physics. 98:3078-3089
The potential energy surface of CH4‐H2O is calculated through the fourth‐order Mo/ller–Plesset perturbation theory. In an attempt to obtain basis‐set saturated values of interaction energies the extended basis sets are augmented by bond funct
Publikováno v:
ChemInform. 22
Autor:
Grzegorz Chałasiński, S. M. Cybulski
Publikováno v:
Chemical Physics Letters. 197:591-598
The supermolecule interaction energies at the self-consistent field and the second-order Moller—Plesset perturbation theory levels are analyzed using the polarization approximation perturbation theory of intermolecular interactions. The results for
Publikováno v:
The Journal of Chemical Physics. 96:463-469
The perturbation theory of intermolecular forces in conjunction with the supermolecular Mo/ller–Plesset treatment is applied in the analysis of the potential energy surface of Ar–CH4. The anisotropy of the Ar–CH4 potential energy surface is chi
Publikováno v:
The Journal of Physical Chemistry. 95:1112-1119
Publikováno v:
The Journal of Chemical Physics. 93:4243-4253
The Heitler–London (HL) exchange energy is responsible for the anisotropy of the pair potential in methane. The equilibrium dimer structure is that which minimizes steric repulsion between hydrogens belonging to opposite subsystems. Dispersion ener