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Non-non-crossings in molecular potential energy curves

✍ Scribed by G.J. Hatton; W.L. Lichten; N. Ostrove

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
338 KB
Volume
40
Category
Article
ISSN
0009-2614

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✦ Synopsis

This article points out a new aspect of approximate calculations of molecular potential curves_ Two curves that cross in an exact solution of the ekctronic wave equation may avoid each other when an approsimate method is used. This is in direct contradiction to the usual interpretation of the van Neumann-Wigner non-crossing rule. Examples of this behavior are shown in one-electron systems. The question is, to what extent are calculated avoidances real, and to what extent are they artifacts of incomplete cdculations?

We suzest that this question is unanswered at present and mention possible moIecules for critical theoretical investigations.

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