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Ab initio characterization of the ion P2O+

✍ Scribed by A.J.A. Aquino; Peter R. Taylor

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
398 KB
Volume
249
Category
Article
ISSN
0009-2614

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✦ Synopsis

The structures, frequencies and thermochemistry of isomers of P20 + and its parent neutral molecule have been calculated using multiconfigurational self-consistent field and augmented coupled-cluster techniques together with large basis sets of spdf and spdfg quality. Our results appear to be the best currently available. Whereas neutral P20 has a linear structure as the global minimum, the cyclic structure of P2 O+ is predicted to be lower in energy than linear P20 + by about 26 kcal/mol. Our calculations on neutral P2 O, for which we obtain excellent agreement with experimental results, should provide a calibration of our P20 + results. As expected, P20 + dissociates preferentially to PO++ P fragments.

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