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Title: Strong theoretical support for the assignment of B11244 to l-C{sub 3}H{sup +}

Highly accurate quantum chemical calculations beyond CCSD(T) have been used to study the molecular cation l-C{sub 3}H{sup +} which is the carrier of harmonically related radio lines observed in the Horsehead photodissociation region and toward Sgr B2(N). Excellent agreement with spectroscopic and radioastronomical measurements is obtained for the rotational constant, with the calculated value of B {sub 0} = 11246.4 MHz only 1.5 MHz or 0.01% above the experimental value. The unusually large ratio of centrifugal distortion constants D {sub 0}(exp.)/D{sub e}(theor.) = 1.80 is attributed to the shallow CCC bending potential of l-C{sub 3}H{sup +} and is quantitatively reproduced by variational calculations within a pseudo-triatomic model. A comparative study of centrifugal distortion constants in a series of four linear interstellar molecules (C{sub 3}N{sup –}, C{sub 3}O, l-C{sub 3}H{sup +}, and C{sub 3}) is made and some general conclusions are drawn.
Authors:
; ; ; ;  [1]
  1. Institut für Physikalische Chemie, Georg-August-Universität Göttingen, Tammannstraße 6, D-37077 Göttingen (Germany)
Publication Date:
OSTI Identifier:
22356837
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 787; Journal Issue: 1; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ALLOCATIONS; ASTROPHYSICS; BENDING; CATIONS; DISSOCIATION; GALAXIES; INTERSTELLAR SPACE; MHZ RANGE; MOLECULAR IONS; MOLECULES; PHOTOLYSIS; RADIOASTRONOMY; SIMULATION; SPECTROSCOPY; VARIATIONAL METHODS