TITLE

A density-functional study of the intermolecular interactions of benzene

AUTHOR(S)
Meijer, Evert Jan; Sprik, Michiel
PUB. DATE
November 1996
SOURCE
Journal of Chemical Physics;11/15/1996, Vol. 105 Issue 19, p8684
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We have tested the performance of three frequently used density functionals (LDA, LDA+B, and LDA+B+LYP) in a study of the intermolecular interactions of benzene. Molecular geometries are satisfactory, with the gradient-corrected density functionals yielding slightly better results. The quadrupole moment is significantly underestimated by all three functionals. LDA performs fortuitously comparatively well for both binding energies and geometries of the dimer and the solid, whereas in LDA+B, and LDA+B+LYP the dimer interaction is purely repulsive, leading to the complete absence of cohesion in the solid. These results are consistent with density-functional theory calculations for noble gas dimers. However, when the dispersion energy calculated from a model potential is included, LDA fails. Binding energies are overestimated by unacceptable amounts, and intermolecular distances are too small. In contrast, dispersion corrected LDA+B and LDA+B+LYP perform reasonably well, although discrepancies are still large when measured on the thermal energy scale at room temperature. © 1996 American Institute of Physics.
ACCESSION #
7645343

 

Related Articles

  • A density functional theory investigation of 1,1-diamino-2,2-dinitroethylene dimers and crystal. Xue-Hai Ju, Lorna E.; He-Ming Xiao, Lorna E.; Qi-Ying Xia, Lorna E. // Journal of Chemical Physics;11/15/2003, Vol. 119 Issue 19, p10247 

    The density functional method with different basis sets was applied to the study of the highly efficient and low sensitive explosive 1,1-diamino-2,2-dinitroethylene in both gaseous dimer and its bulk state. The binding energies have been corrected for the basis set superposition errors. Four...

  • Application of density functional methods for the study of hydrogen-bonded systems: The hydrogen fluoride dimer. Latajka, Zdzislaw; Bouteiller, Yves // Journal of Chemical Physics;12/1/1994, Vol. 101 Issue 11, p9793 

    Systematic studies of the ability of a broad family of density functional methods applied to hydrogen-bonded complexes have been carried out on the hydrogen fluoride dimer. Specifically, calculations have been performed using basis sets of triple-zeta quality with diffuse functions and multiple...

  • Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies. Mackie, Iain D.; DiLabio, Gino A. // Journal of Chemical Physics;10/7/2011, Vol. 135 Issue 13, p134318 

    The first-principles calculation of non-covalent (particularly dispersion) interactions between molecules is a considerable challenge. In this work we studied the binding energies for ten small non-covalently bonded dimers with several combinations of correlation methods (MP2, coupled-cluster...

  • Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory. Thonhauser, T.; Puzder, Aaron; Langreth, David C. // Journal of Chemical Physics;4/28/2006, Vol. 124 Issue 16, p164106 

    We present density functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene dimer and several other systems with promising results. The...

  • Theoretical study on dimers of 2,6-diamino-3,5-dinitropyridine and its N-oxide. Xie, L.; Ye, C.; Ju, X.; Zhao, F. // Journal of Structural Chemistry;Jul2012, Vol. 53 Issue 4, p659 

    First-principle calculations are performed on the dimers of 2,6-diamino-3,5-dinitropyridine (ANPy) and its N-oxide (2,6-diamino-3,5-dinitropyridine-1-oxide, ANPyO). The dimers as well as the monomers are fully optimized by the DFT-B3LYP and HF methods in conjunction with 6-311G**, 6-311++G**,...

  • Calculating dispersion interactions using maximally localized Wannier functions. Andrinopoulos, Lampros; Hine, Nicholas D. M.; Mostofi, Arash A. // Journal of Chemical Physics;10/21/2011, Vol. 135 Issue 15, p154105 

    We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the total energy of a system calculated with density-functional...

  • Photoelectron spectroscopy and density functional theory studies on the uridine homodimer radical anions. Jae Ko, Yeon; Storoniak, Piotr; Wang, Haopeng; Bowen, Kit H.; Rak, Janusz // Journal of Chemical Physics;11/28/2012, Vol. 137 Issue 20, p205101 

    We report the photoelectron spectrum (PES) of the homogeneous dimer anion radical of uridine, (rU)2•-. It features a broad band consisting of an onset of ∼1.2 eV and a maximum at the electron binding energy (EBE) ranging from 2.0 to 2.5 eV. Calculations performed at the...

  • Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer. Heger, Matthias; Suhm, Martin A.; Mata, Ricardo A. // Journal of Chemical Physics;9/14/2014, Vol. 141 Issue 10, p1 

    The discrepancy between experimental and harmonically predicted shifts of the OH stretching fundamental of methanol upon hydrogen bonding to a second methanol unit is too large to be blamed mostly on diagonal and off-diagonal anharmonicity corrections. It is shown that a decisive contribution...

  • Quantum Monte Carlo calculation of the binding energy of the beryllium dimer. Deible, Michael J.; Kessler, Melody; Gasperich, Kevin E.; Jordan, Kenneth D. // Journal of Chemical Physics;2015, Vol. 143 Issue 8, p1 

    The accurate calculation of the binding energy of the beryllium dimer is a challenging theoretical problem. In this study, the binding energy of Be2 is calculated using the diffusion Monte Carlo (DMC) method, using single Slater determinant and multiconfigurational trial functions. DMC...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics