Zobrazeno 1 - 10
of 57
pro vyhledávání: '"M. M. Szczȩśniak"'
Autor:
János G. Ángyán, M. M. Szczȩśniak, Grzegorz Chałasiński, Piotr S. Żuchowski, Ru-Fen Liu, Christina A. Franzese, Ryan Malek
Publikováno v:
Journal of chemical theory and computation. 7(8)
The aurophilic interaction is examined in three model systems Au2((3)Σg(+)), (AuH)2, and (HAuPH3)2 which contain interactions of pairs of the Au centers in the oxidation state (I). Several methods are employed ranging from wave function theory-based
Publikováno v:
Structural Chemistry. 18:769-772
The compact sets of the diffuse functions are suggested for better description of the polarization properties of the lanthanide atoms using the small-core effective core potentials and the corresponding basis sets. The pd and 2pdfg augmentations with
Autor:
M. M. Szczȩśniak, Grzegorz Chałasiński, Jacek Kłos, T. A. Grinev, Evan J. Bieske, Alexei A. Buchachenko
Publikováno v:
The Journal of Chemical Physics. 119:12931-12945
Three-dimensional potential energy and dipole moment surfaces of the Cl−–H2 system are calculated ab initio by means of a coupled cluster method with single and double excitations and noniterative correction to triple excitations with augmented c
Publikováno v:
The Journal of Chemical Physics. 117:4709-4719
The three lowest diabatic potential energy surfaces for the Cl(2P)+H2(1∑g+) van der Waals complex are derived from accurate ab initio calculations of the T-shaped (C2v) and collinear geometries (C∞v), at the coupled-cluster with the single, doubl
Publikováno v:
The Journal of Chemical Physics. 117:2629-2634
The photoelectron spectra of the weakly bound KrO− anion are simulated using a theory which combines the atoms-in-molecule model for molecular electronic wave functions and the Rau–Fano model for photodetachment intensities [J. Chem. Phys. 112, 5
Publikováno v:
The Journal of Physical Chemistry A. 106:7362-7368
The three lowest diabatic potential energy surfaces for the Br( 2 P) + H 2 van der Waals complex are derived from accurate ab initio calculations of the T-shaped (C 2 v ) and collinear geometries (C ∞ v ), at the coupled cluster with single, double
Publikováno v:
The Journal of Chemical Physics. 116:1457-1467
Interaction potentials of the 3Π and 3Σ− electronic states of the Rg–O(3P) systems (Rg=He–Kr) are computed at the coupled cluster single, double (triple) level of ab initio theory using extended basis sets augmented by bond functions. The ab
Publikováno v:
International Journal of Quantum Chemistry. 90:1215-1231
The nonadditive interactions in the Ar2H2O cluster, in a variety of geometries, are studied using the supermolecular Moller–Plesset (MP) perturbation theory in conjunction with the perturbation theory of intermolecular forces. The three-body effect
Publikováno v:
The Journal of Chemical Physics. 114:9929-9937
The theory for calculating the energies and relative intensities of the photodetachment transitions of the weakly bound diatomic anions is implemented for simulations of the zero electron kinetic energy spectra of the ArCl− and KrCl− anions using
Autor:
Grzegorz Chałasiński, Alexei A. Buchachenko, M. M. Szczȩśniak, Larry A. Viehland, Roman V. Krems, Yun-De Xiao
Publikováno v:
The Journal of Chemical Physics. 114:9919-9928
Highly accurate ab initio coupled cluster theory calculations, with single, double and noniterative triple excitations [CCSD(T)], and with the extended basis set augmented by the bond functions, were performed for the interactions of chlorine atom an