科研之友
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摘要
Coulomb Sturmian amplitude functions are derived in prolate spheroidal coordinates and are presented in a closed algebraic form. Spheroidal Sturnian functions are revealed to be related to the polynomial solutions of Heun's confluent equation. A reduction of symmetry from spherical to axial leads to the coupling of spherical polar orbitals and the formation of hybrid orbitals. The contribution of each spherical orbital into a hybrid orbital depends strongly on distance R from a nucleus to the dummy centre, and substantially alters when R varies. At two limiting cases R = 0 and R spheroidal Sturmians are purely atomic orbitals, whereas at intermediate R they contain many features intrinsic to diatomic molecular orbitals. Applications of spheroidal Sturmian basis are discussed; Coulomb spheroidal Sturmians are asserted to be the most appropriate basis functions for diatomic molecular calculations. [GRAPHICS]
- 出版日期2016-1-2
