Gaussian Multipole Model (GMM)
| Autor: | Dennis M. Elking, G. Andrés Cisneros, Jean-Philip Piquemal, Lee G. Pedersen, Thomas A. Darden |
|---|---|
| Přispěvatelé: | National Institute of Environmental Health Sciences [Durham] (NIEHS-NIH), National Institutes of Health [Bethesda] (NIH), Wayne State University [Detroit], Laboratoire de chimie théorique (LCT), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Rok vydání: | 2009 |
| Předmět: |
Cylindrical multipole moments
010304 chemical physics Chemistry Fast multipole method Gaussian Charge density 010402 general chemistry 01 natural sciences Molecular physics Article 0104 chemical sciences Computer Science Applications Spherical multipole moments [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry symbols.namesake Quantum mechanics 0103 physical sciences symbols [CHIM]Chemical Sciences Distributed multipole analysis Physics::Chemical Physics Physical and Theoretical Chemistry Multipole expansion Axial multipole moments ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Journal of Chemical Theory and Computation Journal of Chemical Theory and Computation, American Chemical Society, 2009, 6 (1), pp.190-202. ⟨10.1021/ct900348b⟩ Journal of Chemical Theory and Computation, 2009, 6 (1), pp.190-202. ⟨10.1021/ct900348b⟩ |
| ISSN: | 1549-9626 1549-9618 |
| DOI: | 10.1021/ct900348b |
| Popis: | An electrostatic model based on charge density is proposed as a model for future force fields. The model is composed of a nucleus and a single Slater-type contracted Gaussian multipole charge density on each atom. The Gaussian multipoles are fit to the electrostatic potential (ESP) calculated at the B3LYP/6-31G* and HF/aug-cc-pVTZ levels of theory and tested by comparing electrostatic dimer energies, inter-molecular density overlap integrals, and permanent molecular multipole moments with their respective ab initio values. For the case of water, the atomic Gaussian multipole moments Q(lm) are shown to be a smooth function of internal geometry (bond length and bond angle), which can be approximated by a truncated linear Taylor series. In addition, results are given when the Gaussian multipole charge density is applied to a model for exchange-repulsion energy based on the inter-molecular density overlap. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|