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High-level ab initio calculations on CH+2(2A1) + PO(2II) reactions

✍ Scribed by M. Esseffar; A. Luna; O. Mó; M. Yáñez

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
526 KB
Volume
57
Category
Article
ISSN
0020-7608

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✦ Synopsis

We present ah initio calculations carried out in the framework of the G2 theory on the singlet and triplet potential energy surfaces corresponding to the gas-phase between CH; and PO. The global minimum of both potential energy surfaces is a cyclic singlet-state cation. Oxygen attachment of PO to CH; in a triplet configuration is accompanied by a P-0 bond fission, with the result that the corresponding global minimum is an ion-dipole complex between P'(3P) and formaldehyde. This is also consistent with the fact that our results predict the formation of formaldehyde to be highly exothermic, either as a neutral or as radical cation. Both charge-transfer processes yielding CH2(3B,) or CH,('A,) are also exothermic. The formation of other carbon and oxygen containing species are endothermic.

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