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Ab initio SCF calculations on the potential surfaces of phosphine hydrogen halide complexes in the gas phase

✍ Scribed by Birgit Müller; Matthias Schüler; Joachim Reinhold

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 395 KB
Volume: 172
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)80142-z

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✦ Synopsis

Pseudopotential ab initio calculations at the SCF level have ken performed on the potential surface of H,P-H-X (X = F, Cl, Br, I) and (CH&P-H-I. In all cases a minimum structure results corresponding to a hydrogen bond complex. For the system with the stronger basic trimethylphosphine, a second minimum could be localized, pointing to the existence of an ion-pair complex in the gas phase.

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