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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/7026

Title: Fully ab initio spectroscopic quality potential curve for the OH- ion : importance of connected quadruple excitations and scalar relativistic effects
Authors: MARTIN, Jan
Issue Date: 2001
Publisher: PERGAMON-ELSEVIER SCIENCE LTD
Citation: Spectrochimica acta: part A: molecular and biomolecular spectroscopy, 57(4). p. 875-885
Abstract: A benchmark study has been carried out on the ground-state potential curve of the hydroxyl anion, OH-, including detailed calibration of both the 1-particle and n-particle basis sets. The CCSD(T) basis set limit overestimates omega (e) by about 10 cm(-1), which is only remedied by inclusion of connected quadruple excitations in the coupled cluster expansion - or, equivalently, the inclusion of the 2 pi orbitals in the active space of a multireference calculation. Upon inclusion of scalar relativistic effects (-3 cm(-1) on omega (e)), a potential curve of spectroscopic quality (sub-cm(-1) accuracy) is obtained. Our best computed EA(OH), 1.828 eV, agrees to three decimal places with the best available experimental value. Our best computed dissociation energies, D-0(OH-) = 4.7796 eV and D-0(OH) = 4.4124 eV, suggest that the experimental D-0(OH)= 4.392 eV may possibly be about 0.02 eV too low. (C) 2001 Elsevier Science B.V. All rights reserved.
URI: http://hdl.handle.net/1942/7026
DOI: 10.1016/S1386-1425(00)00450-9
ISI #: 000167906200020
ISSN: 1386-1425
Category: A1
Type: Journal Contribution
Appears in Collections: Research publications

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