Query : 2014A&A...562A..56M

2014A&A...562A..56M - Astronomy and Astrophysics, volume 562A, 56-56 (2014/2-1)

Spectroscopic characteristics of the cyanomethyl anion and its deuterated derivatives.


Abstract (from CDS):

It has long been suggested that CH2CN (cyanomethyl anion) might be a carrier of one of the many poorly characterized diffuse interstellar bands. In this paper, our aim is to study various forms (ionic, neutral, and deuterated isotopomer) of CH2CN (cyanomethyl radical) in the interstellar medium. The aim of this paper is to predict spectroscopic characteristics of various forms of CH2CN and its deuterated derivatives. Moreover, we would like to model the interstellar chemistry for predicting the column densities of such species around dark cloud conditions. We performed detailed quantum chemical simulations to present the spectral properties (infrared, electronic, and rotational) of various forms of the cyanomethyl radical. Moller-Plesset perturbation theory along with the triple-zeta, correlation-consistent basis set is used to obtain different spectroscopic constants of CH2CN, CHDCN, and CD2CN in the gas phase. They are essential for predicting rotational spectra of these species. Depending on the total number of electrons, there are several allowed spin states for various forms of the cyanomethyl radical. We performed quantum chemical calculations to find out, energetically, the stablest spin states for these species. We computed IR and electronic absorption spectra for different forms of CH2CN. Moreover, we have also implemented a large gas-grain chemical network to predict the column densities of various forms of the cyanomethyl radical and its related species. To mimic physical conditions around a dense cloud region, the variation in the visual extinction parameters were considered with respect to the hydrogen number density of the simulated cloud. Our quantum chemical calculation reveals that the singlet spin state is the stablest form of cyanomethyl anion and its deuterated forms. For confirming the detection of the cyanomethyl anion and its two deuterated forms, namely CHDCN and CD2CN, we present the rotational spectral information of these species in the Appendix. Our chemical model predicts that the deuterated forms of cyanomethyl radicals (especially the anions) are also reasonably abundant around the dense region of the molecular cloud.

Abstract Copyright:

Journal keyword(s): astrochemistry - methods: numerical - ISM: abundances - ISM: clouds - ISM: molecules - radio lines: ISM

VizieR on-line data: <Available at CDS (J/A+A/562/A56): tableb1.dat tableb2.dat tableb3.dat tableb4.dat>

Simbad objects: 5

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Number of rows : 5
N Identifier Otype ICRS (J2000)
ICRS (J2000)
Mag U Mag B Mag V Mag R Mag I Sp type #ref
1850 - 2023
1 NAME Taurus Complex SFR 04 41.0 +25 52           ~ 4132 0
2 TMC-1 MoC 04 41 45.9 +25 41 27           ~ 1579 0
3 IRC +10216 C* 09 47 57.40632 +13 16 43.5648           C9,5e 2282 0
4 NAME Sgr B2 MoC 17 47 20.4 -28 23 07           ~ 2162 1
5 W 33a Y*O 18 14 39.56547 -17 52 02.2260           ~ 680 0

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