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Two-dimensional tunneling of hydrogen in a Norrish type II process of a ketone

Chandra, AK and Rao, Sreedhara V (1997) Two-dimensional tunneling of hydrogen in a Norrish type II process of a ketone. In: Chemical Physics Letters, 270 (1-2). pp. 87-92.

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Abstract

The two-dimensional tunneling of hydrogen in a Norrish type II process of pentane-2-one is examined through a potential barrier obtained by means of ab initio molecular orbital methods with a $6-31G^*^*$ basis set and with a correction for electron correlation. The tunneling probability has been estimated using the WKB method with a polynomial function of the energy potential. Two-dimensional calculations lead to a lowering of the tunneling probability obtained by the conventional one-dimensional calculations provided the barrier oscillations are treated as anharmonic.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 21 Feb 2007
Last Modified: 19 Sep 2010 04:35
URI: http://eprints.iisc.ernet.in/id/eprint/9991

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