Your browser doesn't support javascript.
loading
Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals.
Metcalf, Derek P; Smith, Andrew; Glick, Zachary L; Sherrill, C David.
Afiliação
  • Metcalf DP; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Smith A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
  • Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
J Chem Phys ; 157(8): 084503, 2022 Aug 28.
Article em En | MEDLINE | ID: mdl-36050028
ABSTRACT
Routinely assessing the stability of molecular crystals with high accuracy remains an open challenge in the computational sciences. The many-body expansion decomposes computation of the crystal lattice energy into an embarrassingly parallel collection of computations over molecular dimers, trimers, and so forth, making quantum chemistry techniques tractable for many crystals of small organic molecules. By examining the range-dependence of different types of energetic contributions to the crystal lattice energy, we can glean qualitative understanding of solid-state intermolecular interactions as well as practical, exploitable reductions in the number of computations required for accurate energies. Here, we assess the range-dependent character of two-body interactions of 24 small organic molecular crystals by using the physically interpretable components from symmetry-adapted perturbation theory (electrostatics, exchange-repulsion, induction/polarization, and London dispersion). We also examine correlations between the convergence rates of electrostatics and London dispersion terms with molecular dipole moments and polarizabilities, to provide guidance for estimating convergence rates in other molecular crystals.
Assuntos

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria Quântica Tipo de estudo: Guideline / Qualitative_research Idioma: En Revista: J Chem Phys Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Teoria Quântica Tipo de estudo: Guideline / Qualitative_research Idioma: En Revista: J Chem Phys Ano de publicação: 2022 Tipo de documento: Article