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Collisional excitation of sulfur dioxide in cold molecular clouds
We present collisional rate coefficients for SO2 with ortho and para molecular hydrogen for the physical conditions prevailing in dark molecular clouds. Rate coefficients for thefirst 31 rotationalExpand
Conformations, protonation sites, and metal complexation of benzohydroxamic Acid. A theoretical and experimental study.
TLDR
Calculations at the RHF/cc-pVDZ level, refined by the B3LYP/AUG-cc- pVDZ method, indicate that, in the gas phase, Z amide is the most stable structure of both neutral and deprotonated BHA. Expand
Fine and hyperfine excitation of C2H by collisions with He at low temperature
Modelling of molecular emission from interstellar clouds requires the calculation of rate coefficients for excitation by collisions with the most abundant species. From a new, highly correlated,Expand
Ab Initio Study of the Torsional Spectrum of Glycolaldehyde
The torsional spectrum of glycolaldehyde (COH−CH2OH) is predicted from MP4(SDTQ)/cc-pVQZ ab initio calculations. This monosaccharide of astrophysical interest shows two large amplitude vibrationsExpand
AB INITIO CHARACTERIZATION OF C– 4, C4H, AND C4H–
Using state-of-the-art theoretical methods, we investigate the stable isomers of C– 4, C4H and C4H–. Three of them are relevant for astrophysics and astrochemistry. These computations are performedExpand
Weak intramolecular interaction effects on the torsional spectra of ethylene glycol, an astrophysical species.
TLDR
An elaborate variational procedure of reduced dimensionality based on explicitly correlated coupled clusters calculations is applied to understand the far infrared spectrum of ethylene-glycol, an astrophysical species, whose classification is not straightforward and requires a detailed analysis of the torsional wavefunctions. Expand
AB initio study of the rotational-torsional spectrum of methyl formate
The molecular structure of methyl formate is determined from ab initio calculations. The molecule presents two conformers (cis and trans) with a 5.3 kcal mol-1 difference in energy. In the mostExpand
Ab initio determination of the far infrared spectra of some isotopic varieties of ethanol
The far infrared (FIR) spectra of various isotopic species of ethanol (-h6, -d1, and -d3) are analyzed from MP4((SDQT) ab initio calculations using models in one and two dimensions. From theExpand
REACTIVITY OF ANIONS IN INTERSTELLAR MEDIA: DETECTABILITY AND APPLICATIONS
We propose a general rule to distinguish between detectable and undetectable astronomical anions. We believe that only few anions live long enough in the interstellar medium and thus can be detected.Expand
Electronic structure calculations on the C4 cluster.
TLDR
The ground and the electronically excited states of the C4 radical are studied using interaction configuration methods and large basis sets and reveal a high density of electronic states of these species in the 0-2 eV energy ranges. Expand
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