TY  - JOUR
ID  - pittir16212
UR  - http://d-scholarship-dev.library.pitt.edu/16212/
IS  - 32
A1  - Christie, RA
A1  - Jordan, KD
Y1  - 2001/08/16/
N2  - The low-lying minima on the Born-Oppenheimer potential energy surface of the H3O+(H2O)4 cluster are investigated by effective valence bond (EVB), density functional, and MP2 methods. Although Becke3LYP and MP2 calculations predict the same global minimum structure, the relative energies of various structures obtained by these two approaches differ by up to 1.7 kcal/mol. Even larger differences are found between the relative energies calculated at the EVB and MP2 levels of theory. Vibrational spectra are calculated for each of the minimum energy species.
JF  - Journal of Physical Chemistry A
VL  - 105
SN  - 1089-5639
TI  - Theoretical investigation of the H<inf>3</inf>O<sup>+</sup>(H<inf>2</inf>O)<inf>4</inf> cluster
SP  - 7551 
AV  - public
EP  -  7558
ER  -