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A mechanistic study of the physical quenching of Mg* by C2H2. Comparison of adiabatic and diabatic potential energy surfaces

✍ Scribed by A. Sevin; P. Chaquin; A. Papakondylis

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 538 KB
Volume: 174
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)80104-l

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✦ Synopsis

The mechanism of exciplex formation, along the low-energy potential energy surfaces (PESs) of the Mg* t&H1 system has been explored in the optimal Clv geometry. Quasi-diabatic PESs were obtained from the MO-Cl PESs, through calculation of the matrix elements of the g/aR operator by a finite difference method. Although of qualitative grade these PESs clearly show the fundamental role of the charge-transfer PES which crosses, at short distance of interaction, the repulsive neutral (covalent) ones, asymptotically correlated with the excited metal tneutral acetylene.

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