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E-JCPSA6-124-017603 for the HOONO and DOONO frequencies and assignments deposited as SPFIT and SPCAT files. Any questions on the file format should be directed to the corresponding author, Brian Drouin. Also included are all Stark shift data for HOONO and DOONO. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage
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See EPAPS Document No. E-JCPSA6-124-017603 for the HOONO and DOONO frequencies and assignments deposited as SPFIT and SPCAT files. Any questions on the file format should be directed to the corresponding author, Brian Drouin. Also included are all Stark shift data for HOONO and DOONO. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
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The ab initio calculations were performed at the CCSD(T) level with an atomic natural orbital basis set. Vibrationally averaged components of the dipole moment were calculations via the expression equation presented, where the first and second dipole derivatives were calculation ab initio, and the expectation values of the normal coordinates were determined using standard second-order perturbation theory. Further details can be found in X. Zhang, M. R. Nimlos, G. B. Ellison, M. E. Varner and J. F. Stanton, J. Chem. Phys., 124, 084305 (2006) where vibrationally averaged dipole moments of HOONO in the ground and all singly excited vibrational states are documented.
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