Statistics – Computation
Scientific paper
May 2011
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011iaus..280p.252m&link_type=abstract
The Molecular Universe, Posters from the proceedings of the 280th Symposium of the International Astronomical Union held in Tole
Statistics
Computation
Scientific paper
The H_5^+ collisional complex is readily formed from the reaction of H_3^+ with H_2, which is arguably the most common bimolecular reaction in the universe. This reaction, and consequently H_5^+, play critical roles in interstellar chemistry, influencing such varied processes as complex molecule formation and isotopic fractionation. A thorough understanding of the role of H_5^+ on these and other astrochemical processes is contingent upon its successful laboratory and interstellar detection. The experimental spectrum of H_5^+ in the terahertz region is currently not known and thus the theoretical/computational prediction of this spectrum is an important first step to guide experiment. The highly fluxional nature of H_5^+ presents major challenges for theory, especially for the pure rotational spectrum. This is because the dipole moment must be obtained from a correct description of the highly delocalized zero-point wavefunction. This has been done using the most recent potential energy and dipole moment surfaces for H_5^+ and its isotopologues DH_4^+, D_2H_3^+, D_3H_2^+, D_4H^+, and D_5^+. We will present calculated pure rotational spectra for these species using standard simulation codes but with zero-point averaged calculated dipole moments. We will discuss the implications of these results for the detection of the rotational spectrum for each ion, show preliminary predictions of the rotational spectrum for those species possessing permanent dipole moments, and comment on the degree of expected spectral splitting arising from internal motion. Finally, we will report on progress in the construction of a supersonic expansion discharge source coupled with a high-sensitivity cavity ringdown spectrometer to enable laboratory spectroscopic investigation of these species in the terahertz region.
Bowman Judd
McGuire Brett A.
Wang Yadong
Widicus Weaver Susanna L.
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