Efficient Evaluation of the Matrix Elements of the Coulomb Potential between Plane Waves and Gaussians.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020004" target="_blank" >RIV/61388955:_____/02:54020004 - isvavai.cz</a>

Alternative codes found

RIV/47813059:19240/02:#0002036

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Efficient Evaluation of the Matrix Elements of the Coulomb Potential between Plane Waves and Gaussians.

Original language description

We present an efficient method for the calculation of matrix elements between two plane waves interacting with a molecular Coulombic field. The molecular charge density is considered a sum of the nuclear point charges and the electronic part developed inproducts of Gaussian-type functions. The Gaussians may have arbitrary powers of x, y, z before the exponential term. The same method is also applied to the calculation of derivatives of the Coulomb matrix elements with respect to the position of atomicnuclei. These elements are useful in multichannel treatment of electro-molecule collisions with vibrational excitation of the molecule. Sample calculations of Coulombic matrix elements for the H2 molecule with Cartesian Gaussian basis set are reported.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GA203%2F99%2F0839" target="_blank" >GA203/99/0839: Discrete momentum representation of Lippmann-Schwinger equation - a new theoretical tool for interpreting electron energy loss spectra of polyatomic molecules</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2002

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Computational Physics

ISSN

0021-9991

e-ISSN

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Volume of the periodical

181

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

8

Pages from-to

1-8

UT code for WoS article

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EID of the result in the Scopus database

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