TY - JOUR
T1 - A systematic ab initio investigation of the open and ring structures of ozone
AU - Müller, Thomas
AU - Xantheas, Sotiris S.
AU - Dachsel, Holger
AU - Harrison, Robert J.
AU - Nieplocha, Jaroslaw
AU - Shepard, Ron
AU - Kedziora, Gary S.
AU - Lischka, Hans
N1 - Funding Information:
This work was performed under the auspices of the Austrian “Fonds zur Förderung der wissenschaftlichen Forschung”, project No. P10681-CHE, the High Performance Computing and Communication Program of the Office of Scientific Computing and the Division of Chemical Sciences, Office of Basic Energy Sciences, U.S. Department of Energy, under contract DE-AC06-76RLO 1830 with Battelle Memorial Laboratory, which operates the Pacific Northwest National Laboratory; and the Office of Basic Energy Sciences, Division of Chemical Sciences, U.S. Department of Energy, under contract W-31-109-ENG-38 with the University of Chicago, which operates the Argonne National Laboratory. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Energy Research of the U.S. Department of Energy under Contract No. DE-AC03-76SF00098. We are grateful for computer time at the DEC Alpha Server of the Computer Center of the University of Vienna.
PY - 1998/8/21
Y1 - 1998/8/21
N2 - The energy difference between the open and the ring isomer of ozone as well as the dissociation energy (O3(X̃, 1A1) → O2(X, 3Σ- g)+O(3P)) have been determined at the CCSD(T), MR-CISD and MR-AQCC levels of theory. Using correlation consistent basis sets up to quintuple-zeta quality, the estimated complete basis set limits for CCSD(T) and MR-AQCC lie within 1 kcal/mol of the experimental value of 26.1±0.4 kcal/mol and place the ring isomer by 4.8 and 5.3 kcal/mol, respectively, above the dissociation limit. Zero-point vibrational corrections increase the latter two values by 1.4 kcal/mol.
AB - The energy difference between the open and the ring isomer of ozone as well as the dissociation energy (O3(X̃, 1A1) → O2(X, 3Σ- g)+O(3P)) have been determined at the CCSD(T), MR-CISD and MR-AQCC levels of theory. Using correlation consistent basis sets up to quintuple-zeta quality, the estimated complete basis set limits for CCSD(T) and MR-AQCC lie within 1 kcal/mol of the experimental value of 26.1±0.4 kcal/mol and place the ring isomer by 4.8 and 5.3 kcal/mol, respectively, above the dissociation limit. Zero-point vibrational corrections increase the latter two values by 1.4 kcal/mol.
UR - http://www.scopus.com/inward/record.url?scp=0040094012&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(98)00798-2
DO - 10.1016/S0009-2614(98)00798-2
M3 - Article
AN - SCOPUS:0040094012
SN - 0009-2614
VL - 293
SP - 72
EP - 80
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -