Accurate Heats of Formation for SF<i>_n</i>, SF<i>_n</i>⁺, and SF<i>_n</i>^- for <i>n</i> = 1−6

Accurate heats of formation are computed for SFn, SFn+, and SFn-, for n = 1−6. The geometries and vibrational frequencies are determined at the B3LYP level of theory. The energetics are determined at the CCSD(T) level of theory. Extrapolation to the basis set limit is discussed. The temperature dependence of the heat of formation, heat capacity, and entropy are computed for the temperature range 300−4000 K and fit to a polynomial

Formation of Complex Organics from Acetylene Catalyzed by Ionized Benzene

Formation of Complex Organics from Acetylene Catalyzed by Ionized Benzen

Infrared Spectroscopy and Photochemistry of Anthracoronene in Cosmic Water Ice

We present a laboratory study of the polycyclic aromatic hydrocarbon (PAH) anthracoronene (AntCor, C36H18) in simulated interstellar ices in order to determine its possible contribution to the broad infrared absorption bands in the 5–8 μm wavelength interval. The Fourier transform infrared (FTIR) spectrum of AntCor, codeposited with water ice, was collected. The FTIR spectrum of the sample irradiated with ultraviolet photons was also collected. Unirradiated and UV-irradiated AntCor embedded in water ice have not been studied before; therefore, the molecule’s band positions and intensities were compared to published data on AntCor in an argon matrix and theoretical calculations (DFT), as well as the published results of its parent molecules, coronene and anthracene, in water ice. The experimental band strengths for unirradiated AntCor exhibit variability as a function of PAH:H2O concentration, with two distinct groupings of band intensities. AntCor clustering occurs for all concentrations and has a significant effect on PAH degradation rates and photoproduct variability. Near-IR spectra of irradiated AntCor samples show that AntCor+ production increases as the concentration of AntCor in water ice decreases. Photoproduct bands are assigned to AntCor+, cationic alcohols, protonated AntCor, and ketones. We report the rate constants of the photoproduct production for the 1:1280 AntCor:H2O concentration. CO2 production from AntCor is much less than what was previously reported for Ant and Cor and exhibits two distinct regimes as a function of AntCor:H2O concentration. The contribution of AntCor photoproducts to astronomical spectra can be estimated by comparison with the observed intensities in the 7.4–8.0 μm range