High-Resolution Near-Infrared Spectroscopy of CH2 + and Its Deuterated Isotopologues

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 117; no. 39; pp. 9908 - 9918
• Main Authors: Wang, Haiming, Neese, Christopher F, Morong, Christopher P, Kleshcheva, Maria, Oka, Takeshi
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 03.10.2013
• Subjects: Atomic and molecular physics; Exact sciences and technology; Molecular properties and interactions with photons; Physics; Properties of molecules and molecular ions; Rotation, vibration and vibration-rotation constants; Rotational constant; Theoretical study; Cations; Infrared spectra; Comparative study
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp3128803

Aiming to provide approximate rotational constants for millimeter wave spectroscopists to identify the corresponding species in space, we have recorded the near-infrared spectra of the methylene cation CH2 + and its deuterated isotopologues, CD2 + and CHD+, using a high resolution and high sensitivity spectrometer. Detection of CH2 + in space will shed light on interstellar chemistry as it is the intermediate between the abundant CH+ and yet to be observed CH3 +, which is important in the formation of larger organic molecules. CH2 + and its deuterated isotopologues are also of special interest for theoretical studies because of their unique intramolecular dynamics, i.e., the Renner–Teller interaction and quasi-linearity. This paper will discuss several new bands of CH2 +, the Ã(0,5[11],0)0 ← X̃(0,0[0],0)1 and Ã(0,4[11],0)2 ← X̃(0,0[0],0)1 bands of CD2 +, which have been identified and analyzed, and the candidate lines for the Ã(0,4[10],0)1 ← X̃(0,0[1],0)0 band of CHD+, in comparison with the theoretical predictions by Bunker and colleagues.