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Molecular physics is the study of the physical properties of molecules and molecular dynamics. The field overlaps significantly with physical chemistry , chemical physics , and quantum chemistry . It is often considered as a sub-field of atomic, molecular, and optical physics .
Molecular mechanics potential energy function with continuum solvent. The following functional abstraction, termed an interatomic potential function or force field in chemistry, calculates the molecular system's potential energy (E) in a given conformation as a sum of individual energy terms.
The study of molecules by molecular physics and theoretical chemistry is largely based on quantum mechanics and is essential for the understanding of the chemical bond. The simplest of molecules is the hydrogen molecule-ion , H 2 + , and the simplest of all the chemical bonds is the one-electron bond .
The energy spectrum of a system with such discrete energy levels is said to be quantized. In chemistry and atomic physics, an electron shell, or principal energy level, may be thought of as the orbit of one or more electrons around an atom's nucleus. The closest shell to the nucleus is called the "1 shell" (also called "K shell"), followed by ...
In the context of chemistry, energy is an attribute of a substance as a consequence of its atomic, molecular, or aggregate structure. Since a chemical transformation is accompanied by a change in one or more of these kinds of structure, it is usually accompanied by a decrease, and sometimes an increase, of the total energy of the substances ...
A PES is a conceptual tool for aiding the analysis of molecular geometry and chemical reaction dynamics.Once the necessary points are evaluated on a PES, the points can be classified according to the first and second derivatives of the energy with respect to position, which respectively are the gradient and the curvature.
Chemistry is the scientific study of the properties and behavior of matter. [1] It is a physical science within the natural sciences that studies the chemical elements that make up matter and compounds made of atoms, molecules and ions: their composition, structure, properties, behavior and the changes they undergo during reactions with other substances.
In theoretical chemistry, molecular electronic transitions take place when electrons in a molecule are excited from one energy level to a higher energy level. The energy change associated with this transition provides information on the structure of the molecule and determines many of its properties, such as colour .