Classical Fluctuating Charge Theories: The Maximum Entropy Valence Bond Formalism and Relationships to Previous Models†
نویسنده
چکیده
We explore the relationship between grand canonical (GC) ensemble and charge equilibration (CE), also known as electronegativity equalization, theories for describing charge flow in molecules. We introduce a new unifying approach to classical charge transfer theories based on valence bond (VB) theory and the maximum entropy (ME) method, which we call MEVB. We show how MEVB reduces to GC and CE theories with different choices for the definition of atomic partial charge. We believe that the MEVB approach provides a rigorous framework within which both improved classical models of charge transfer can be developed and a well-defined procedure for interfacing classical electrostatic models with quantum chemistry can be established.
منابع مشابه
Biasing the center of charge in molecular dynamics simulations with empirical valence bond models: free energetics of an excess proton in a water droplet.
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within such models, the location of the moving protonic charge can be specified by the so-called center of charge, defined as a weighted average over the diabatic sta...
متن کاملMetal Ion Modeling Using Classical Mechanics
Metal ions play significant roles in numerous fields including chemistry, geochemistry, biochemistry, and materials science. With computational tools increasingly becoming important in chemical research, methods have emerged to effectively face the challenge of modeling metal ions in the gas, aqueous, and solid phases. Herein, we review both quantum and classical modeling strategies for metal i...
متن کاملحکمرانی و توسعه: گذشته، حال، آینده
This article ties to survey the evolution trend of development theories to demonstrate that such theories have undergone impressive transformation within the recent 60 years. The first generation of the thinkers paid attention to the macroeconomic neo-classical models and the second generation of them took various factors ranging from market mechanisms to human capital. However, the governance ...
متن کاملQuantum chemistry studies on structures and electronic properties of the Tolazoline drug on nano structure of fullerene
Tolazoline is a non-selective competitive α-adrenergic receptor antagonist. It is a vasodilator that is used to treat spasms of peripheral blood vessels (as in acrocyanosis).Tolazoline is indicated in the treatment of persistent pulmonary hypertension in the newborn (persistent fetal circulation) when systemic arterial oxygenation cannot be maintained by supplemental oxygen and mechanical venti...
متن کاملValence bond entanglement and fluctuations in random singlet phases
The ground state of the uniform antiferromagnetic spin-1/2 Heisenberg chain can be viewed as a strongly fluctuating liquid of valence bonds, while in disordered chains these bonds lock into random singlet states on long-length scales. We show that this phenomenon can be studied numerically, even in the case of weak disorder, by calculating the mean value of the number of valence bonds leaving a...
متن کامل