Statistics – Applications
Scientific paper
May 2011
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011iaus..280e..31k&link_type=abstract
The Molecular Universe, Proceedings of the 280th Symposium of the International Astronomical Union held in Toledo, Spain, May 30
Statistics
Applications
Scientific paper
Various developments and applications of long-range transition state theory (TST) will be reviewed. One development is related to the fact that for open-shell atomic fragments the correct representation of the long-range potential requires some consideration of the interplay between the spin-orbit and multipole terms. We have considered this interplay for the key multipole term corresponding to the interaction between an atomic quadrupole moment and a permanent dipole moment. This treatment allows for accurate predictions of the low temperature kinetics for the C + C3O, C + NH2, O + CN, O + C2H, O + HNO, and O + C3N reactions, each of which have been listed as important reactions in the review of V. Wakelam, I. W. M. Smith, E. Herbst, J. Troe, W. Geppert, et al. (Space Science Rev., online, 2010). A second development involves a reformulation of the classical long-range TST that takes into account the quantum nature of the fragment rotational motions at low temperatures. This reformulation arises from an adiabatic treatment of the orbital motion as a quantum analogue of the classical long-range TS assumption. It provides a considerable numerical simplification, effectively reducing the standard TST sum over all transitional modes to a sum over only the
rotational states of the interacting fragments. Further simplification is possible at low
temperatures where the contributions from rotationally excited quantum states of the fragments can be neglected and the multipole moments for each of the fragment can then be expressed in terms of the corresponding angular momentum operator. We are then able to derive analytic expressions
for the rate constant in this low temperature limit from the leading term in the multipole expansion. We employ this reformulation in the study of a number of other key reactions from the review of Wakelam et al., such as O + CH, O + C3H, C + OCN, N + NO, N + C2N, N + C4N, and N + C4H. This formalism also predicts different rate coefficients for H2+ + H2 with H2 in either ortho or para states.
Georgievskii Yuri
Klippenstein Stephen J.
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