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Closed formulas for one- and two-center harmonic oscillator integrals (1987)

Palma, A. ; Sandoval, L. ; Morales, J.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 32 (1987), S. 729-735

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Closed formulas for one- and two-center matrix elements are derived for an analytical arbitrary operator function in the harmonic oscillator basis. The method is based on the Baker-Campbell-Hausdorff (BCH) theorem and Cauchy's integral formula. A table is displayed showing some examples for the two-center case. A pertinent relationship with other works is discussed.

Additional Material: 1 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560320771

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