CALCULATIONS OF ELECTRONIC-STRUCTURES OF CAGE MOLECULES USING FREE-ELECTRON ORBITALS AS A BASIS
A non-empirical molecular orbital method, particularly suitable for calculations on cage-like molecules, is described. The method uses as basis functions the set of free-electron functions which are the solutions of Schrödinger's equation for an electron confined between two concentric, spheric...
| Main Authors: | , , |
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| 格式: | Journal article |
| 语言: | English |
| 出版: |
Springer-Verlag
1977
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