DIABATIC ELECTRONIC MANIFOLD OF HN2(2A′) AND N + NH REACTION DYNAMICS ON ITS LOWEST ADIABAT

VC Mota, P Caridade, AJC Varandas - Journal of Theoretical and …, 2009 - World Scientific
Journal of Theoretical and Computational Chemistry, 2009World Scientific
A previously reported approach [J. Chem. Phys. 97: 867,(1997)] to back transform the
diagonal adiabats into a 2× 2 diabatic potential matrix has been utilized to generate a global
multi-sheeted form for the title system. Global adiabatic dynamics calculations carried out on
the new form using the quasi-classical trajectory method yield results that lie essentially
within the statistical error of similar calculations performed on the best surface reported thus
far for the title reaction. This makes it suitable for future adiabatic and nonadiabatic …
A previously reported approach [J. Chem. Phys.97:867, (1997)] to back transform the diagonal adiabats into a 2 × 2 diabatic potential matrix has been utilized to generate a global multi-sheeted form for the title system. Global adiabatic dynamics calculations carried out on the new form using the quasi-classical trajectory method yield results that lie essentially within the statistical error of similar calculations performed on the best surface reported thus far for the title reaction. This makes it suitable for future adiabatic and nonadiabatic calculations carried out either using classical or quantum methods.
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