SOME APPLICATIONS OF LOCAL DENSITY FUNCTIONAL THEORY TO THE CALCULATION OF REACTION ENERGETICS Academic Article

abstract

• We report the results of a local density functional investigation of the energetics of some isomerization reactions, involving the conversions of several unsaturated systems to highly strained molecules related to triprismane and tetrahedrane. The program DMol was used at the DNP level to compute the activation barriers and total energy changes associated with these processes. We also show, for more than 70 first- and second-row atoms and molecules, that the errors (non-local corrections) in their energies correlate very well with the number of electrons, within isonuclear series. This should provide a useful empirical means for improving dissociation energies obtained within the local approximation. 1993 Springer-Verlag.

authors

• Seminario, Jorge

published proceedings

• THEORETICA CHIMICA ACTA

author list (cited authors)

• POLITZER, P., SEMINARIO, J. M., CONCHA, M. C., & MURRAY, J. S.

citation count

• 14

complete list of authors

• POLITZER, P||SEMINARIO, JM||CONCHA, MC||MURRAY, JS

publication date

• March 1993

publisher

• Springer Nature  Publisher

published in

• Theoretica chimica acta  Journal

keywords

• Dissociation Energies
• Isomerization Reactions
• Local Density Functional Theory
• Reaction Energetics

Digital Object Identifier (DOI)

• 10.1007/BF01374583

start page

• 127

end page

• 136

volume

• 85

issue

• 1-3

URL

• http%3A%2F%2Fdx.doi.org%2F10.1007%2Fbf01374583