0181350 - UFCH-W 20020004 RIV US eng J - Článek v odborném periodiku
Polášek, M. - Čársky, Petr
Efficient Evaluation of the Matrix Elements of the Coulomb Potential between Plane Waves and Gaussians.
Journal of Computational Physics. Roč. 181, č. 1 (2002), s. 1-8. ISSN 0021-9991. E-ISSN 1090-2716
Grant CEP: GA ČR GA203/99/0839
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: two-electron integrals * mixed plane wave Gaussian basis sets
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.553, rok: 2002

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 in products 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 atomic nuclei. 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.
Trvalý link: http://hdl.handle.net/11104/0077932