Teoria Quântica de Átomos em Moléculas

Abstract

<jats:p>Resumo A proposição de uma dimensionalidade atômica moderna consagra cientificamente o físico-matemático Richard Bader como um verdadeiro pioneiro. Considerando a variável mecânico quântica densidade eletrônica, Bader formulou um protocolo matemático para modelar os fluxos de densidade de carga nas superfícies moleculares. Para este fim, ele assumiu o ambiente atômico como sendo um espaço aberto e adequado para a troca de carga e momentum entre os átomos vizinhos. A integração da superfície molecular é governada pelo teorema virial mediante as contribuições das densidades de energia cinética e potencial, em que, ambos são representados pelo campo Laplaciano da densidade eletrônica.</jats:p>

The heat distribution in a logarithm potential

“…With the fast development of stochastic thermodynamics in the past two decades, fluctuations in thermodynamic quantities, such as heat, work, and entropy, for diffusive systems, have been extensively investigated [1][2][3][4][5][6][7]. These fluctuations can be studied through the functional distribution [8,9] or the characteristic function [10,11].…”

The Quantum Electronic Partitioning as Modernization in the Studies of the Intermolecular Interactions

“…As in any type of quantum mechanical protocol [34], the electronic perturbation of the SAPT partition requires an intermolecular potential, either attractive or repulsive, which embodies the zero-order Hamiltonian operator (Ho) for the Schrödinger equation, and in this case for the isolated monomers, follows:…”

Saha–Basu equation of state and its application to Carnot cycle

“…It is easy to check that, the form of equation ( 16) is not an exact differential equation. In case of two variables inexact differential equations, it is always possible to find an integrating factor μ(T, V) which will make the equations exact [15]. From the form of Clausius inequality, it is apparent that 1 T is an integrating factor for the inexact differential dQ.…”