Polarization Energy Gradients in Combined Quantum Mechanics, Effective Fragment Potential, and Polarizable Continuum Model Calculations

Thumbnail Image
Date
2007-01-01
Authors
li, Hui
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Authors
Person
Research Projects
Organizational Units
Organizational Unit
Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

History
The Department of Chemistry was founded in 1880.

Dates of Existence
1880-present

Related Units

Journal Issue
Is Version Of
Versions
Series
Department
Abstract

A method that combines quantum mechanics (QM), typically a solute, the effective fragment potential (EFP) discrete solvent model, and the polarizable continuum model is described. The EFP induced dipoles and polarizable continuum model (PCM) induced surface charges are determined in a self-consistent fashion. The gradients of these two energies with respect to molecular coordinate changes are derived and implemented. In general, the gradients can be formulated as simple electrostatic forces and torques among the QM nuclei, electrons, EFP static multipoles, induced dipoles, and PCM induced charges. Molecular geometry optimizations can be performed efficiently with these gradients. The formulas derived for EFP∕PCM can be generally applied to other combined molecular mechanics and continuum methods that employ induced dipoles and charges.

Comments

The following article appeared in Journal of Chemical Physics 126 (2007): 124112, and may be found at doi:10.1063/1.2711199.

Description
Keywords
Citation
DOI
Subject Categories
Copyright
Mon Jan 01 00:00:00 UTC 2007
Collections