THE CM-, MM- AND SUBMM-WAVE SPECTRUM OF ALLYL ISOCYANIDE AND RADIOASTRONOMICAL OBSERVATIONS IN ORION KL AND THE PRIMOS LINE SURVEY
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Date
2013
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Ohio State University
Abstract
Last year we presented the first rotational analysis of the ground state of the two conformers of allyl isocyanide from 4 GHz to 905 GHz. The analysis of the rotational spectrum of the cis conformer of allyl isocyanide was extended. We resolved Coriolis interactions of $a$ and $b$ types between the excited vibrational states $\nu_1=1$ and $\nu_2=1$, calculated to be at 156 $cm^{-1}$ ($A^{'}$) and 167 $cm^{-1}$ ($A^{''}$) respectively (MP2/aug-cc-pvtz), from 150 GHz to 600 GHz}. Strong perturbations were observed in the 150-310 GHz range for low values of the quantum number $K_a$ starting from $K_a = 0, 1$. The anharmonicities appeared as well at higher frequencies for larger quantum numbers. The two modes were fitted together with the SPFIT/SPCATnderline{\textbf{148}}, 371-377, 1991.} suite of programs and a set of Coriolis parameters was accurately determined. The fit contains more than 3000 lines up to $J = 99$ and $K_a = 12$ for both modes. We did not detect these species neither in the IRAM 30-m line survey of Orion KL nor in the PRIMOS survey towards SgrB2. Nevertheless, we provided upper limits to their column density in Orion KL. \em{This work was supported by the CNES and the Action sur Projets de l'INSU, PCMI.} %The fit contains more than 3000 lines up to $J = 99$ and $k_a = 12$ for both modes. The proceeding of the analysis to higher $k_a$ quantum numbers showed even more complications due to additional interactions with $\nu_3=1$ and $\nu_4=1$. %Zero-kinetic-energy (ZEKE) photoelectron spectroscopy was used to probe the vibrational levels in the ground electronic state of the chlorobenzene cation using a two-color photoionization scheme via the S${_1}$ electronic state of the neutral nderline{\textbf{102}}(12), XXXX March 1995.}. Exciting through different S${_1}$ vibrational levels has revealed mixing of some S${_1}$ normal coordinates in the ground state of the cation. A previously-identified Fermi resonance in the S${_1}$ state of the neutral is also confirmed by the ZEKE spectra. The adiabatic ionization energy is measured as $73\,170\pm5$\,cm$^{-1}$.
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Author Institution: Laboratoire PhLAM, UMR8523 CNRS-Universite Lille 1, F-59655 Villeneuve d'Ascq Cedex, France; Departamento de Quimica Fisica, Facultad de Ciencia y Tenologia, Universidad del Pais Vasco, Barrio Sarriena s/n, 48940 Leioa (Spain); Centro de Astrobiologia (CSIC-INTA). Ctra de Ajalvir, Km 4, 28850 Torrejon de Ardoz, Madrid, Spain; Departamento de Quimica Fisica y Quimica Inorganica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid (Spain); Sciences Chimiques de Rennes -Ecole Nationale Superieure de Chimie de Rennes -CNRS -35700 Rennes, France