Vector spherical harmonics: Concepts and applications to the single centre expansion method
type: Item
instance of: scholarly article
title: Vector spherical harmonics: Concepts and applications to the single centre expansion method
zbMATH Open document ID: 0965.33007
DOI: 10.1016/S0010-4655(00)00137-5
author: N. Sanna
published in: Computer Physics Communications
publication date: 2001-07-29T00:00:00Z
review text: In this paper some compact definitions of differential operators in terms of vector spherical harmonics are used to express by means of dot product of a radial and an angular part, computable formulae for relevant molecular quantities in the area of computational chemical physics, within the Single Centre Expansion (SCE) framework [for further aspects of this model, see \textit{F. A. Gianturco}, \textit{R. R. Lucchese} and \textit{N. Sanna}, J. Chem. Phys. 104 (17), 6482 (1996), J. Phys. B: At. Mol. Opt. Phys. 32, 2181 (1999)]. Trough this SCE numerical procedure, directly computable formulae of the gradient and Laplacian operators are developed which can be also used to describe molecular properties depending on first and second derivatives with respect to spherical coordinates. Some numerical formulations in real cases computations are treated.
reviewed by: Nácere Hayek
Mathematics Subject Classification ID: 33C55
Mathematics Subject Classification ID: 81-XX
zbMATH DE Number: 1552647
zbMATH Keywords: single centre expansion method
zbMATH Keywords: gadient
zbMATH Keywords: Laplacian operators
zbMATH Keywords: vector spherical harmonics
MaRDI profile type: Publication
full work available at URL: s0010-4655(00)00137-5
OpenAlex ID: W2048304445
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description: scientific article; zbMATH DE number 1552647