8202 The Journal of Physical Chemistry, Vol. 96, No. 20, 1992 (7) Duncan, B.; Szostak, R.; Sorby, K.;Ulan, J. G. Card. Lerr. 1990, 7, 367. (8) Vinje, K.;Szostak, R.; Ulan, J. G.; Gronsky, R. Card. Lerr. 1990,6, 209; Appl. Card 1991, 72, 361. (9) Perez, J. 0.; McGuire, N.K.;Clearfield, A. CUtd. f d r . 1991,8, 145. (10) Perez, J. 0.; Chu, P. J.; Clearfield, A. J. Phys. Chem. 1991,95,9994. (11) U S . Patent 5,013,535, 1991. (12) Richardson, J. W.; Smith, J. V.; Pluth, J. J. J. Phys. Chem. 1989, 93, 8212. (13) Meier, W.;Olson, D. H. Arlas ofZeolire Structure Types, 1987.
Additions and Corrections (14) Prasad. S.;Balakrishnan, I. Inorg. Chem. 1990, 29,4830. (15) Vogt, E.C.; Richardson, J. W. J . Solid Srure Chem. 1990,87,469.
Zeolite Research Program ~ ~ Tech Research ~ ~ ~~~i~~~~ g i Georgia Institute of Technology Atlanta, Georgia 30332
Rosemarie Szostak ~
Received: July 13, 1992
ADDITIONS AND CORRECTIONS 1992, Volume 96 George R. De Mar&* Yurii
N. Panchdalro, and Alexander V. Abramenkov: Effect of Molecular Geometry Relaxation on the Potential Energy Function of Internal Rotation. Page 21 12. The correct version of Table I is the following:
TABLE I: Calculated Geometrid Parameters of Glyoxal As Optimized at the RHF/631G, RHF/6-31G*, RHF/631G**, and MP2/631G* Levels (in rngetrom and degrees) theoretical level exptl r, (ref 15)
RHF/6-31G
LC-C-0 LC-C-H
1.527 1.109 1.202 121.15' 115.5
1.494 1.081 1.210 120.7 116.5
C-C C-H C-0 LC-C=O LC-C-H
1.544 1.109 1.200 122.5 115.3
1SO2 1.082 1.208 122.7 115.9
parameter C-C C-H
c=o
RHF/6-3 1G**
MP2/6-3 lG*
CCSDT (ref 16)
Trans 1.517 1.091 1.185 121.0 115.4
1.517 1.092 1.185 121.0 115.3
1.513 1.105 1.223 121.2 115.3
1.527 1.102 1.220 121.3 115.3
Cisn 1.529 1.095 1.181 122.1 115.6
1S29 1.095 1.181 122.1 115.6
1.525 1.108 1.220 121.9 115.7
1.541 1.105 1.216 122.7 115.1
RHF/6-31G*
"The experimental structural data which were recalculated in ref 17. It is of interest that they are rather close to the best CCSDT data obtained in ref 16. The basis set dependence of the structural parameters of glyoxal was studied in detail in ref 12.
