SPHERICAL-HARMONIC EXPANSION TECHNIQUES FOR MULTICENTER INTEGRALS OVER STO'S. A RE-EXAMINATION FOR VECTOR PROCESSING COMPUTERS.
作者： H. H. Michels
DOI: 10.1007/978-94-009-7921-5_10
关键词: Physics 、 Classical mechanics 、 Bond length 、 Charge density 、 Order (ring theory) 、 Atomic orbital 、 Spherical harmonics 、 Center (group theory) 、 Vector processor 、 Simulation 、 Point (geometry)
摘要: In multicenter integral calculations, it is useful to express an atomic orbital as a spherical-harmonic expansion about point displaced from the orbital’s center. Through judicious choice of these points, possible calculate general electron-repulsion for orbitals at most by distances order bond lengths.
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