Vibration-rotation energy pattern in acetylene: (13)CH(12)CH up to 10 120 cm(-1)

The Journal of Physical Chemistry. a
S RobertM Herman

Abstract

All 18,219 vibration-rotation absorption lines of (13)CH(12)CH published in the literature, accessing substates up to 9400 cm(-1) and including some newly assigned, were simultaneously fitted to J-dependent Hamiltonian matrices exploiting the well-known vibrational polyad or cluster block-diagonalization, in terms of the pseudo quantum numbers N(s) = v(1) + v(2) + v(3) and N(r) = 5v(1) + 3v(2) + 5v(3) + v(4) + v(5), also accounting for k = l(4) + l(5) parity and e/f symmetry properties. Some 1761 of these lines were excluded from the fit, corresponding either to blended lines, for about 30% of them, or probably to lines perturbed by Coriolis for the remaining ones. The dimensionless standard deviation of the fit is 1.10, and 317 vibration-rotation parameters are determined. These results significantly extend those of a previous report considering levels below only 6750 cm(-1) [Fayt, A.; et al. J. Chem. Phys. 2007, 126, 114303]. Unexpected problems are reported when inserting in the global fit the information available on higher-energy polyads, extending from 9300 to 10 120 cm(-1). They are tentatively interpreted as resulting from a combination of the relative evolution of the two effective bending frequencies and long-range in...Continue Reading

References

Sep 28, 1992·Physical Review Letters·J P PiqueJ L Kinsey
Dec 27, 2005·The Journal of Chemical Physics·S RobertM Herman
Jun 9, 2006·The Journal of Physical Chemistry. a·Bryan M WongRobert W Field
Sep 22, 2006·The Journal of Physical Chemistry. B·Vivian Tyng, Michael E Kellman
Mar 27, 2007·The Journal of Chemical Physics·A FaytM Herman
May 25, 2007·The Journal of Physical Chemistry. a·Bobby H LayneRobert W Field
Feb 5, 2009·The Journal of Chemical Physics·Andrew C SimmonettWesley D Allen

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Citations

May 7, 2013·Physical Chemistry Chemical Physics : PCCP·Michel Herman, David S Perry
Dec 22, 2015·Physical Chemistry Chemical Physics : PCCP·Filippo TamassiaGianfranco Di Lonardo

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