Ab initio characterization of the ion P2
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A.J.A. Aquino; Peter R. Taylor
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Article
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1996
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Elsevier Science
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English
⚖ 398 KB
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 be