From First Principles: The Application of Quantum Mechanics to Complex Molecules and Solvated Systems | Zendy

Mark A. Freitag | Zendy

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From First Principles: The Application of Quantum Mechanics to Complex Molecules and Solvated Systems

Author(s) -

Mark A. Freitag

Publication year - 2001

Publication title -

osti oai (u.s. department of energy office of scientific and technical information)

Language(s) - English

Resource type - Reports

DOI - 10.2172/803098

Subject(s) - simple (philosophy) , physical law , set (abstract data type) , subject (documents) , theoretical physics , physics , classical mechanics , mathematics , quantum mechanics , computer science , epistemology , philosophy , programming language , library science

A formula to calculate the charge penetration energy that results when two charge densities overlap has been derived for molecules described by an effective fragment potential (EFP). The method has been compared with the ab initio charge penetration, taken to be the difference between the electrostatic energy from a Morokuma analysis and Stone's Distributed Multipole Analysis. The average absolute difference between the EFP method and the ab initio charge penetration for dimers of methanol, acetonitrile, acetone, DMSO, and dichloromethane at their respective equilibrium geometries is 0.32 kcal mol '.

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