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A closer look into the causes of discrepancy between Löwdion and Mulliken atomic charges

Author
BEHERA, L; KAR, T; NANDI, P. K; SANNIGRAHI, A. B
Indian inst. technology, dep. chemistry, Kharagpur 721 302, India
Source

Journal of molecular structure. Theochem. 1991, Vol 236, Num 1-2, pp 15-21 ; ref : 18 ref

CODEN
JMOSB4
ISSN
0166-1280
Scientific domain
Atomic molecular physics
Publisher
Elsevier Science, Amsterdam
Publication country
Netherlands
Document type
Article
Language
English
Keyword (fr)
Charge atomique Etude théorique Fonction polarisation Matrice densité Méthode SCF Orbitale gaussienne Approximation Löwdin Approximation Mulliken
Keyword (en)
Atomic charge Theoretical study Polarization function Density matrix SCF method Gaussian orbital Löwdin approximation Mulliken approximation
Keyword (es)
Carga atómica Estudio teórico Función polarización Matriz densidad Método SCF Orbital gaussiano
Classification
Pascal
001 Exact sciences and technology / 001B Physics / 001B30 Atomic and molecular physics / 001B30A Electronic structure of atoms, molecules and their ions: theory / 001B30A15 Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)

Discipline
Atomic and molecular physics
Origin
Inist-CNRS
Database
PASCAL
INIST identifier
4979301

Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS

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