Zobrazeno 1 - 10
of 17
pro vyhledávání: '"awomir M. Cybulski"'
Publikováno v:
The Journal of Chemical Physics. 112:2195-2203
Autor:
Jennifer S. Holt, awomir M. Cybulski
Publikováno v:
The Journal of Chemical Physics. 110:7745-7755
The three-dimensional ground state potential energy surfaces for He–Cl2, Ne–Cl2, and Ar–Cl2 have been calculated using the single and double excitation coupled-cluster approach with noniterative perturbational treatment of triple excitations [C
Publikováno v:
The Journal of Chemical Physics. 106:10215-10221
The dependence of the two-body and three-body interactions in the ArnCO2 cluster upon the intramolecular asymmetric stretching coordinate of CO2 is studied by the ab initio method. In the T-shaped binary complex Ar–CO2, the influence of the compone
Autor:
awomir M. Cybulski, David M. Bishop
Publikováno v:
The Journal of Chemical Physics. 106:4082-4090
The theory of relaxed density matrices has been developed for the calculation of second-order response properties at third-order Mo/ller–Plesset (MP3) and linearized coupled cluster double excitation (L-CCD) levels of theory. The ensuing algorithm
Publikováno v:
The Journal of Chemical Physics. 106:3301-3310
We analyze the many-body exchange interactions in atomic and molecular clusters as they arise in the supermolecular SCF and MP2 approaches. A rigorous formal setting is provided by the symmetry-adapted perturbation theory. Particular emphasis is put
Autor:
asiński, Kenneth C. Janda, awomir M. Cybulski, Grzegorz Chal, Jason Williams, M. M. Szczȩśniak, Rudolf Burcl, Nadine Halberstadt, Andreas Rohrbacher
Publikováno v:
The Journal of Chemical Physics. 106:2685-2694
Ab initio calculations using unrestricted Mo/ller–Plesset perturbation theory to fourth order (UMP-4) were carried out for the interaction of He with the B 3Π0u+ state of Cl2. Also, more reliable unrestricted coupled cluster singles, doubles, and
Publikováno v:
The Journal of Chemical Physics. 105:9525-9535
Potential energy surfaces for the 2A′ and 2A″ states of the He(1S)–CH(X 2Π) complex were calculated using supermolecular unrestricted Mo/ller–Plesset perturbation theory and analyzed via the relevant perturbation theory of intermolecular for
Publikováno v:
The Journal of Chemical Physics. 104:7997-8002
Potential energy surface for the He(1S)+O2(X 3Σ−g) interaction is calculated using the supermolecular unrestricted Mo/ller‐Plesset perturbation theory approach and is analyzed via the perturbation theory of intermolecular forces. The latter has
Publikováno v:
The Journal of Chemical Physics. 103:10116-10127
The partitioning of interaction energy between a closed‐shell and an open‐shell system is proposed. This allows us to describe the unrestricted Mo/ller–Plesset interaction energy as a sum of fundamental contributions: electrostatic, exchange, i
Autor:
awomir M. Cybulski, David M. Bishop
Publikováno v:
The Journal of Chemical Physics. 101:2180-2185
The effects of vibration on certain electric and magnetic properties of H2, N2, HF, and CO are reported. These properties include electric field gradients, generalized Sternheimer shielding constants, electric‐field‐gradient polarizabilities, nuc