An interaction potential with vibrational coordinate dependence is presented for the van der Waals complex. The interaction is calculated with the partially spin-restricted open-shell single and double excitation coupled cluster method with perturbative triples [RCCSD(T)] in the supermolecule approach, with correction for the basis set superposition error. The augmented correlation consistent polarized triple zeta basis set is used with an additional set of bond orbitals. The single reference configuration method breaks down at an O–O separation of No points with are used in the construction of the potential surface. A high quality 120 parameter fit to 754 ab initio points is presented. Special attention is given to the extraction of the long range coefficients.
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1 December 2000
Research Article|
December 01 2000
Three-dimensional ab initio potential energy surface for
Gerrit C. Groenenboom;
Gerrit C. Groenenboom
Institute of Theoretical Chemistry, NSR-Center, University of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands
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Izabela M. Struniewicz
Izabela M. Struniewicz
Institute of Theoretical Chemistry, NSR-Center, University of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands
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Gerrit C. Groenenboom
Izabela M. Struniewicz
Institute of Theoretical Chemistry, NSR-Center, University of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands
J. Chem. Phys. 113, 9562–9566 (2000)
Article history
Received:
July 10 2000
Accepted:
September 08 2000
Citation
Gerrit C. Groenenboom, Izabela M. Struniewicz; Three-dimensional ab initio potential energy surface for . J. Chem. Phys. 1 December 2000; 113 (21): 9562–9566. https://doi.org/10.1063/1.1321311
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