A 1995 conversation with John A. Pople (1925 − 2004)

The Møller-Plesset theory, which originated in the 1930s is being widely used to include electron correlation in ab initio molecular orbital calculations. The essence of the density functional theory is to try to use the density distribution of electrons, the same thing which you measure in X-ray cr...

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Vydáno v:Structural chemistry Ročník 36; číslo 5; s. 1701 - 1705
Hlavní autor: Hargittai, Istvan
Médium: Journal Article
Jazyk:angličtina
Vydáno: New York Springer US 01.10.2025
Springer Nature B.V
Témata:
Approximation
Chemistry
Chemistry and Materials Science
Computational chemistry
Computer Applications in Chemistry
Crystallography
Density distribution
Density functional theory
Editorial
Electron density
Electronic structure
Electrons
Kohn, Walter
Molecular orbitals
Nobel prizes
Physical Chemistry
Pople, John A
Theoretical and Computational Chemistry
ISSN:1040-0400, 1572-9001
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Shrnutí:The Møller-Plesset theory, which originated in the 1930s is being widely used to include electron correlation in ab initio molecular orbital calculations. The essence of the density functional theory is to try to use the density distribution of electrons, the same thing which you measure in X-ray crystallography. In electronic structure theory, you study the distribution of the electrons for a particular nuclear arrangement in the molecule, work out the energy at that nuclear arrangement and then explore different nuclear arrangements. The density functional theory says that if you knew exactly the electron density distribution of the molecule for a given nuclear position, then you should be able to deduce from that the total energy of the molecule.
Bibliografie:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
ISSN:1040-0400
1572-9001
DOI:10.1007/s11224-024-02430-1