Alternative basis functions for L sup 2 calculations on the molecular continuum. I. The basic prototype integrals
- Istituto di Chimica Quantistica ed Energetica Molecolare del Consiglio Nazionale delle Ricerche, Via Risorgimento 35, 56126 Pisa (Italy)
Alternative square-integrable ({ital L}{sup 2}) basis functions, the oscillating Hermite Gaussian functions (OHGF's), are proposed for describing the continuum orbitals in {ital L}{sup 2} calculations on molecules. Each function is the product of a Hermite Gaussian function (HGF), which gives the proper dumping and angular factor, and a radial trigonometric function, cos({ital kr}), which describes the oscillating asymptotic behavior of a continuum orbital. Analytic expressions for the one- and two-electron integrals involving {ital s}-type OHGF's and many-center {ital s}-type HGF's are derived and their numerical implementation is discussed in detail. The present proposal of adopting a mixed basis set of OHGF's and many-center HGF's for the {ital L}{sup 2} description of bound and continuum molecular states is compared with the other types of basis functions currently employed. With respect to these, it requires a greater computational effort in the integral evaluation, but it also allows an accurate description of the electronic continuum in general polyatomic systems.
- OSTI ID:
- 7300955
- Journal Information:
- Physical Review A. General Physics; (United States), Vol. 45:7; ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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