Abstract:
The electronic transition energies for formaldehyde, acetaldehyde and acetone were calculated via time-dependent density functional theory using a series of hybrid density functionals. The B3P86 functional was found to give the best agreement with the experimental values. The effect of basis set size on the calculated transition energies also was examined. (C) 1998 Elsevier Science B.V. All rights reserved.

KeyWords Plus:
EXACT-EXCHANGE, APPROXIMATION, THERMOCHEMISTRY

Addresses:
Wiberg KB, Yale Univ, Dept Chem, 225 Prospect St, New Haven, CT 06520 USA.
Yale Univ, Dept Chem, New Haven, CT 06520 USA.
Lorentzian, N Haven, CT 06473 USA.

Publisher:
ELSEVIER SCIENCE BV, AMSTERDAM

IDS Number:
140UW

ISSN:
0009-2614