Computational chemistry extends beyond the traditional boundaries separating chemistry from physics, biology, and computer science. It allows the exploration of molecules through the use of a computer in cases when an actual laboratory investigation may be inappropriate, impractical, or impossible. As an adjunct to experimental chemistry, its significance continues to be enhanced by explosive increases in computer speed and power. Computational chemistry methods encompass a variety of mathematical methods which fall into two broad categories: molecular mechanics and quantum mechanics. Molecular mechanics applies the laws of classical physics to molecular nuclei without explicit consideration of electrons. Quantum mechanics relies on the Schrödinger equation to describe a molecule with explicit treatment of electronic structure. Generally, quantum mechanical methods can be subdivided into two classes: ab initio and semiempirical, making a total of three generally accepted method classes. An individual computational method may also be referred to as a “theory”. Stable states of molecular systems correspond to global and local minima on their potential energy surface. Starting from a non-equilbrium molecular geometry, energy minimization employs the mathematical procedure of optimization to move atoms so as to reduce the net forces on the atoms until they become negligible. Like molecular dynamics and Monte-Carlo approaches, periodic boundary conditions have been allowed in energy minimization methods, to make small systems. A well established algorithm of energy minimization can be an efficient tool for molecular structure optimization. This book offers a comprehensive description of the applications of various fields in this subject. The book will be appropriate as a guide for students.
AUTOR: Cerasale, Lee
EDITORA: Auris Reference
DISPONIBILIDADE DO PRODUTO: Sob Encomenda - Até 40 dias ( Importação )