The Experts below are selected from a list of 530916 Experts worldwide ranked by ideXlab platform
Gina Corongiu - One of the best experts on this subject based on the ideXlab platform.
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Symmetry-adapted perturbation theory calculations of uracil—water Interaction Energy
Chemical Physics Letters, 1992Co-Authors: Stanislaw Ryback, Krzysztof Szalewicz, Bogumil Jeziorski, Gina CorongiuAbstract:Abstract Interaction energies for the uracil—water system at two configurations close to the van der Waals minimum were computed using many-body symmetry-adapted perturbation theory of intermolecular Interactions at the level which includes major electron correlation effects. Supermolecular Interaction energies at the second-order many-body perturbation theory level were computed as well. A minimal isotropic plus single polarization basis set was used. The results show that correlation effects are responsible for about 30% of the Interaction Energy. These effects exhibit a strong dependence on the geometry of the system. Our work demonstrates that it is now feasible to compute intermolecular Interaction energies for systems of biochemical interest including a reliable treatment of the electron correlation effects.
Krzysztof Szalewicz - One of the best experts on this subject based on the ideXlab platform.
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Relativistic correction to the helium dimer Interaction Energy.
Physical review letters, 2005Co-Authors: Wojciech Cencek, Krzysztof Pachucki, Jacek Komasa, Krzysztof SzalewiczAbstract:Abstract The lowest-order relativistic correction to the helium-helium Interaction Energy has been calculated for the first time, using two independent methods based on expansions in explicitly correlated Gaussian functions. At the equilibrium interatomic distance of 5.6 bohr, this correction amounts to +15.4 +/- 0.6 mK. As a by-product, a new upper bound of -10.9985 K for the nonrelativistic Born-Oppenheimer Interaction Energy has been obtained.
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Symmetry-adapted perturbation theory calculations of uracil—water Interaction Energy
Chemical Physics Letters, 1992Co-Authors: Stanislaw Ryback, Krzysztof Szalewicz, Bogumil Jeziorski, Gina CorongiuAbstract:Abstract Interaction energies for the uracil—water system at two configurations close to the van der Waals minimum were computed using many-body symmetry-adapted perturbation theory of intermolecular Interactions at the level which includes major electron correlation effects. Supermolecular Interaction energies at the second-order many-body perturbation theory level were computed as well. A minimal isotropic plus single polarization basis set was used. The results show that correlation effects are responsible for about 30% of the Interaction Energy. These effects exhibit a strong dependence on the geometry of the system. Our work demonstrates that it is now feasible to compute intermolecular Interaction energies for systems of biochemical interest including a reliable treatment of the electron correlation effects.
Stanislaw Ryback - One of the best experts on this subject based on the ideXlab platform.
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Symmetry-adapted perturbation theory calculations of uracil—water Interaction Energy
Chemical Physics Letters, 1992Co-Authors: Stanislaw Ryback, Krzysztof Szalewicz, Bogumil Jeziorski, Gina CorongiuAbstract:Abstract Interaction energies for the uracil—water system at two configurations close to the van der Waals minimum were computed using many-body symmetry-adapted perturbation theory of intermolecular Interactions at the level which includes major electron correlation effects. Supermolecular Interaction energies at the second-order many-body perturbation theory level were computed as well. A minimal isotropic plus single polarization basis set was used. The results show that correlation effects are responsible for about 30% of the Interaction Energy. These effects exhibit a strong dependence on the geometry of the system. Our work demonstrates that it is now feasible to compute intermolecular Interaction energies for systems of biochemical interest including a reliable treatment of the electron correlation effects.
Bogumil Jeziorski - One of the best experts on this subject based on the ideXlab platform.
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Symmetry-adapted perturbation theory calculations of uracil—water Interaction Energy
Chemical Physics Letters, 1992Co-Authors: Stanislaw Ryback, Krzysztof Szalewicz, Bogumil Jeziorski, Gina CorongiuAbstract:Abstract Interaction energies for the uracil—water system at two configurations close to the van der Waals minimum were computed using many-body symmetry-adapted perturbation theory of intermolecular Interactions at the level which includes major electron correlation effects. Supermolecular Interaction energies at the second-order many-body perturbation theory level were computed as well. A minimal isotropic plus single polarization basis set was used. The results show that correlation effects are responsible for about 30% of the Interaction Energy. These effects exhibit a strong dependence on the geometry of the system. Our work demonstrates that it is now feasible to compute intermolecular Interaction energies for systems of biochemical interest including a reliable treatment of the electron correlation effects.
C. Kozmutza - One of the best experts on this subject based on the ideXlab platform.
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Correlation energies in the Interaction Energy of molecules. The water dimer
Chemical Physics Letters, 1994Co-Authors: E. Kapuy, C. KozmutzaAbstract:Abstract The Interaction Energy of two H2O molecules was computed via the ‘localized’ supermolecule method. The essence of the approach applied lies in using a specific localization of the canonical orbitals of the dimer molecule both in the occupied and in the virtual spaces, respectively. This localization scheme, combined with our method elaborated and named the localized many-body perturbation theory, LMBPT, makes it possible to investigate the correlation Energy contributions to the Interaction Energy at several levels of the MBPT in a straightforward manner.
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Interaction Energy of formaldehyde with ammonia
Journal of Molecular Structure: THEOCHEM, 1991Co-Authors: C. Kozmutza, E.m. Evleth, Ede KapuyAbstract:Abstract At the self-consistent-field (SCF) level the Interaction Energy of ammonia with formaldehyde, with binding at the carbon site, is smaller than that of a hydrogen bond. Therefore care must be taken in computationally estimating the Interaction Energy. The correlation part of the Interaction Energy was calculated using many-body perturbation theory up to fourth order for different geometries. The basis-set-superposition error was eliminated using the Boys-Bernardi counterpoise correction. The counterpoise correction dispersion energies were computed using both the 6-31G(d) and the 6-311G(2d) basis sets. The final enthalpy of complexation was estimated at 298 K.