The INDO/2-AHP method for excited states : Part 2. The adiabatic proton affinities of formaldehyde in 1,3 and 1,3ππ states

Bhattacharyya, Sankar Prasad ; Rakshit, S. C. ; Banerjee, Manas (1982) The INDO/2-AHP method for excited states : Part 2. The adiabatic proton affinities of formaldehyde in 1,3 and 1,3ππ states Journal of Molecular Structure, 91 . pp. 253-261. ISSN 0022-2860

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Official URL: http://dx.doi.org/10.1016/0022-2860(82)90180-6

Related URL: http://dx.doi.org/10.1016/0022-2860(82)90180-6

Abstract

The gas-phase proton affinities (PA) of formaldehyde in the nπ and ππ states have been studied theoretically using the average hole potential (AHP) model at the INDO/2 level of approximation. The PA of H2CO is predicted to decrease in the sequence PA(1Smo PA(nππ) > PA(ππ); moreover, PA(1) > PA(3) and PA(1ππ) > PA(3ππ). Structurally, the protonated formaldehyde molecule is planar in the ground and ππ states with non-linear arrangements of the C---O---H+ fragment, but is non-planar in the nπ state with the proton lying above the molecular plane. Barriers to the internal in-plane and out-of-plane motions of the proton in the 1So, 1,3nπ and 1,3ππ states of H2COH⊕ have been calculated.

Item Type:Article
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ID Code:2938
Deposited On:09 Oct 2010 07:23
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