A note on geometry relaxation of molecular positron complexes
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 121, Issue: 11, Page: 5553-5554
2004
- 9Citations
- 3Captures
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Article Description
The geometric relaxation of molecular positron complexes was studied. The applications to the [urea;e] and acetone;e complexes, based on a molecular orbital-configuration-interaction approach was described on the configuration-interaction level. It was found that molecular relaxation in a positron can play a fundamental role in the process of binding of a positron to a molecule. It was also shown that the method could be used as an economic geometry relaxation first step of a calculation of a positron complex.
Bibliographic Details
AIP Publishing
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