size consistency in solvents
- From: "sreedhara v. rao" <voleti()at()wsunix.wsu.edu>
- Subject: size consistency in solvents
- Date: Tue, 18 Jan 2000 14:11:40 -0800 (PST)
Dear CCL members,
This question is regarding calculation of activation barrier in
solvents for a bimolecular reaction and about a possible existance
of size-consistency. Is it acceptable to calculate the energy
differences of the transition state-in-solvent with respect to
the sum of the energies of individual reactants-in-solvents?
These bimolecular reactions are radical-molecule type reactions
in gas-phase and the overall charge of the reaction is zero.
Calculations are single-point SCRF PCM/MP2/6-31+G** for all reactants
and the hydrogen-abstraction transition states
Any reference, comment and/or suggestions are highly appreciated.
Thank you,
Sreedhara
Dr. Sreedhara V Rao Dept. of Chem., WSU, Pullman, WA-99163.
voleti()at()wsunix.wsu.edu or voleti()at()wsu.edu