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The stability of PN and (PN)3. Ab initio calculations and matrix infrared investigations

✍ Scribed by Reinhart Ahlrichs; Michael Bär; Harald S. Plitt; Hansgeorg Schnöckel

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 468 KB
Volume: 161
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)85053-5

No coin nor oath required. For personal study only.

✦ Synopsis

A new method of generating the high-temperature molecule PN is described. Previous results for the decomposition of PN into Pz and N2 as well as for the formation and properties of (PN) 3 are confirmed. The reaction energy ER for the reaction fPz+ iN,*PN is determined from extended CPF calculations to be &= + 117 i 10 kJ/mol, which implies &( PN) = 6.22 0.1 eV. ( PNh has a D3h planar ring equilibrium structure at the SCF level. Vibrational frequencies of ( PN)J are reported. SCF and CPF treatments show formation of the trimer, ~PNz(PN)~, to be exothermic by 334k60 kJ/mol.

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