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For reasons of simplicity, all ZPEs, with the exception of OF, were calculated from spectroscopic constants given in, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York). For several diatomic molecules discussed here, there are newer and more accurate spectroscopic data, but the resulting ZPEs would differ by 0.1 cm-1 or less. For OF, the spectroscopic constants are from, JMOSA3 0022-2852 10.1006/jms2000.8257, (2001). All ZPEs include the Dunham Y00 term and, where needed, additional correction that reflect spin orbit effects and rotational/nuclear statistics.
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The lowest rotational (F1) term for an inverted (negative value of the spin-orbit coupling constant, A0) Π 32 2 state is given by the equation B0 (3- 1 2 [16+ Y0 (Y0 -4)] 12 - (81 D0 16)), where B0 and D0 are the ground-state rotational and centrifugal distortion constants, respectively, and Y A0 B0. For details, see, Spectra of Diatomic Molecules, 2nd ed., 12th Printing (Van Nostrand, Princeton, NJ), Eqs. and 28,.
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The lowest rotational (F1) term for an inverted (negative value of the spin-orbit coupling constant, A0) Π 32 2 state is given by the equation B0 (3- 1 2 [16+ Y0 (Y0 -4)] 12 - (81 D0 16)), where B0 and D0 are the ground-state rotational and centrifugal distortion constants, respectively, and Y A0 B0. For details, see G. Herzberg, Spectra of Diatomic Molecules, 2nd ed., 12th Printing (Van Nostrand, Princeton, NJ, 1950), Eqs. and 28, p. 232.
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