Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Molecular body quantum chemical representation

Quantum Chemical Representations of Molecular Bodies and their Subdivisions Using Fragmentation Schemes... [Pg.164]

A molecule contains a nuclear distribution and an electronic distribution there is nothing else in a molecule. The nuclear arrangement is fully reflected in the electronic density distribution, consequently, the electronic density and its changes are sufficient to derive all information on all molecular properties. Molecular bodies are the fuzzy bodies of electronic charge density distributions consequently, the shape and shape changes of these fuzzy bodies potentially describe all molecular properties. Modern computational methods of quantum chemistry provide practical means to describe molecular electron distributions, and sufficiently accurate quantum chemical representations of the fuzzy molecular bodies are of importance for many reasons. A detailed analysis and understanding of "static" molecular properties such as "equilibrium" structure, and the more important dynamic properties such as vibrations, conformational changes and chemical reactions are hardly possible without a description of the molecule itself that implies a description of molecular bodies. [Pg.171]


See other pages where Molecular body quantum chemical representation is mentioned: [Pg.172]    [Pg.458]    [Pg.166]    [Pg.1]    [Pg.7]    [Pg.21]    [Pg.154]    [Pg.2585]    [Pg.33]    [Pg.365]    [Pg.12]   
See also in sourсe #XX -- [ Pg.171 , Pg.172 ]




SEARCH



Chemical representation

Molecular body

Quantum chemical

Quantum molecular

Quantum representations

Representation molecular

© 2024 chempedia.info