Abstract
A new approach for solving the continuum wave functions in a multicenter molecular potential is proposed. The method employs a composite basis of continuum functions and multicentered Slater type orbitals (STO). The continuum wave functions are solved using a least squares technique adapted to find the K-normalized continuum wave functions directly. The method is tested for the central exponential, Yukawa and Coulombic potential as well as for the molecular system H
Original language | English |
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Pages (from-to) | 565-574 |
Journal | Chemical Physics |
Volume | 284 |
Issue number | 3 |
DOIs | |
Publication status | Published - 2002 |