The Experts below are selected from a list of 240 Experts worldwide ranked by ideXlab platform

Berta Fernández - One of the best experts on this subject based on the ideXlab platform.

  • The fluorobenzene-argon S(1) excited-state intermolecular potential energy surface.
    The journal of physical chemistry. A, 2007
    Co-Authors: José L. C. Fajín, Berta Fernández, Silvia Bouzón Capelo, Peter M Felker
    Abstract:

    We evaluate the first excited-state (S1) intermolecular potential energy surface for the fluorobenzene-Ar van der Waals complex using the coupled cluster method and the augmented correlation-consistent polarized valence double-zeta basis set extended with a set of 3s3p2d1f1g midbond functions. To calculate the S(1) interaction energies, we use ground-state interaction energies evaluated with the same basis set and the coupled cluster singles and doubles (CCSD) including connected triple excitations [CCSD(T)] model and interaction and excitation energies evaluated at the CCSD level. The surface minima are characterized by the Ar atom located above and below the fluorobenzene ring at a distance of 3.5060 A with respect to the fluorobenzene center of mass and at an angle of 5.89 degrees with respect to the axis perpendicular to the fluorobenzene plane. The corresponding interaction energy is -425.226 cm(-1). The surface is used in the evaluation of the intermolecular level structure of the complex, and the results are compared to the experimental data available and to those found in previous theoretical papers on ground-state potentials for similar complexes.

  • Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes
    Chemical Physics Letters, 2007
    Co-Authors: Berta Fernández, Thomas Bondo Pedersen, Alfredo Sánchez De Merás, Henrik Koch
    Abstract:

    Benzene-fluorobenzene complexes are used as model systems to simulate the interactions of the SBB-HCAII protein-ligand complex. Using the second-order Moller-Plesset [MP2] and the coupled cluster singles and doubles including connected triple excitations models recently implemented with Cholesky decompositions we evaluate accurate interaction energies for several benzene-fluorobenzene van der Waals complexes. We consider edge-to-face interactions and compare the results to those from a recent MP2 study and to experimental findings. In contrast to experimental trends, we find that the interaction tends to decrease with increasing fluorination and conclude that benzene-fluorobenzene complexes are too simple to simulate the full SBB-HCAII protein-ligand system. (c) 2007 Elsevier B.V. All rights reserved. (Less)

  • Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes
    Chemical Physics Letters, 2007
    Co-Authors: Berta Fernández, Thomas Bondo Pedersen, Alfredo Sánchez De Merás, Henrik Koch
    Abstract:

    Benzene-fluorobenzene complexes are used as model systems to simulate the interactions of the SBB-HCAII protein-ligand complex. Using the second-order Moller-Plesset [MP2] and the coupled cluster singles and doubles including connected triple excitations models recently implemented with Cholesky decompositions we evaluate accurate interaction energies for several benzene-fluorobenzene van der Waals complexes. We consider edge-to-face interactions and compare the results to those from a recent MP2 study and to experimental findings. In contrast to experimental trends, we find that the interaction tends to decrease with increasing fluorination and conclude that benzene-fluorobenzene complexes are too simple to simulate the full SBB-HCAII protein-ligand system. (c) 2007 Elsevier B.V. All rights reserved

  • Fluorobenzene-argon ground-state intermolecular potential energy surface.
    The Journal of chemical physics, 2004
    Co-Authors: José L. C. Fajín, Javier López Cacheiro, Berta Fernández, Jan Makarewicz
    Abstract:

    The ground-state intermolecular potential energy surface for the fluorobenzene—argon van der Waals complex is evaluated using the coupled-cluster singles and doubles including connected triple excitations model, with the augmented correlation consistent polarized valence double-zeta basis set extended with a set of 3s3p2d1f1g midbond functions. In the surface minima the Ar atom is located above and below the fluorobenzene plane at a distance of 3.562 A from the fluorobenzene center of mass and at an angle of 6.33° with respect to the axis perpendicular to the fluorobenzene plane. The corresponding binding energy is 391.1 cm−1. Both these results and the eigenvalues obtained from the potential compare well with the experimental data available.

José L. C. Fajín - One of the best experts on this subject based on the ideXlab platform.

  • The fluorobenzene-argon S(1) excited-state intermolecular potential energy surface.
    The journal of physical chemistry. A, 2007
    Co-Authors: José L. C. Fajín, Berta Fernández, Silvia Bouzón Capelo, Peter M Felker
    Abstract:

    We evaluate the first excited-state (S1) intermolecular potential energy surface for the fluorobenzene-Ar van der Waals complex using the coupled cluster method and the augmented correlation-consistent polarized valence double-zeta basis set extended with a set of 3s3p2d1f1g midbond functions. To calculate the S(1) interaction energies, we use ground-state interaction energies evaluated with the same basis set and the coupled cluster singles and doubles (CCSD) including connected triple excitations [CCSD(T)] model and interaction and excitation energies evaluated at the CCSD level. The surface minima are characterized by the Ar atom located above and below the fluorobenzene ring at a distance of 3.5060 A with respect to the fluorobenzene center of mass and at an angle of 5.89 degrees with respect to the axis perpendicular to the fluorobenzene plane. The corresponding interaction energy is -425.226 cm(-1). The surface is used in the evaluation of the intermolecular level structure of the complex, and the results are compared to the experimental data available and to those found in previous theoretical papers on ground-state potentials for similar complexes.

  • Fluorobenzene-argon ground-state intermolecular potential energy surface.
    The Journal of chemical physics, 2004
    Co-Authors: José L. C. Fajín, Javier López Cacheiro, Berta Fernández, Jan Makarewicz
    Abstract:

    The ground-state intermolecular potential energy surface for the fluorobenzene—argon van der Waals complex is evaluated using the coupled-cluster singles and doubles including connected triple excitations model, with the augmented correlation consistent polarized valence double-zeta basis set extended with a set of 3s3p2d1f1g midbond functions. In the surface minima the Ar atom is located above and below the fluorobenzene plane at a distance of 3.562 A from the fluorobenzene center of mass and at an angle of 6.33° with respect to the axis perpendicular to the fluorobenzene plane. The corresponding binding energy is 391.1 cm−1. Both these results and the eigenvalues obtained from the potential compare well with the experimental data available.

Peter Langer - One of the best experts on this subject based on the ideXlab platform.

Muhammad Sharif - One of the best experts on this subject based on the ideXlab platform.

Henrik Koch - One of the best experts on this subject based on the ideXlab platform.

  • Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes
    Chemical Physics Letters, 2007
    Co-Authors: Berta Fernández, Thomas Bondo Pedersen, Alfredo Sánchez De Merás, Henrik Koch
    Abstract:

    Benzene-fluorobenzene complexes are used as model systems to simulate the interactions of the SBB-HCAII protein-ligand complex. Using the second-order Moller-Plesset [MP2] and the coupled cluster singles and doubles including connected triple excitations models recently implemented with Cholesky decompositions we evaluate accurate interaction energies for several benzene-fluorobenzene van der Waals complexes. We consider edge-to-face interactions and compare the results to those from a recent MP2 study and to experimental findings. In contrast to experimental trends, we find that the interaction tends to decrease with increasing fluorination and conclude that benzene-fluorobenzene complexes are too simple to simulate the full SBB-HCAII protein-ligand system. (c) 2007 Elsevier B.V. All rights reserved. (Less)

  • Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes
    Chemical Physics Letters, 2007
    Co-Authors: Berta Fernández, Thomas Bondo Pedersen, Alfredo Sánchez De Merás, Henrik Koch
    Abstract:

    Benzene-fluorobenzene complexes are used as model systems to simulate the interactions of the SBB-HCAII protein-ligand complex. Using the second-order Moller-Plesset [MP2] and the coupled cluster singles and doubles including connected triple excitations models recently implemented with Cholesky decompositions we evaluate accurate interaction energies for several benzene-fluorobenzene van der Waals complexes. We consider edge-to-face interactions and compare the results to those from a recent MP2 study and to experimental findings. In contrast to experimental trends, we find that the interaction tends to decrease with increasing fluorination and conclude that benzene-fluorobenzene complexes are too simple to simulate the full SBB-HCAII protein-ligand system. (c) 2007 Elsevier B.V. All rights reserved