A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application | Zendy

Sı́lvia Simon | Zendy; Miquel Duran | Zendy

Open Access

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Author(s) -

Sı́lvia Simon,

Miquel Duran

Publication year - 1997

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.474505

Subject(s) - electron density , electric field , similarity (geometry) , basis (linear algebra) , basis set , process (computing) , set (abstract data type) , field (mathematics) , electron , point (geometry) , quantum , chemical physics , chemistry , materials science , statistical physics , computational chemistry , biological system , molecular physics , physics , density functional theory , computer science , mathematics , quantum mechanics , geometry , artificial intelligence , pure mathematics , programming language , image (mathematics) , operating system , biology

Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performe

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