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Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species
- Source :
- Journal of Chemical Physics, Journal of Chemical Physics, American Institute of Physics, 2015, 143, pp.184314
- Publication Year :
- 2015
- Publisher :
- HAL CCSD, 2015.
-
Abstract
- In an effort to provide an accurate structural and spectroscopic characterization of acetyl cyanide, its two enolic isomers and the corresponding cationic species, state-of-the-art computational methods, and approaches have been employed. The coupled-cluster theory including single and double excitations together with a perturbative treatment of triples has been used as starting point in composite schemes accounting for extrapolation to the complete basis-set limit as well as core-valence correlation effects to determine highly accurate molecular structures, fundamental vibrational frequencies, and rotational parameters. The available experimental data for acetyl cyanide allowed us to assess the reliability of our computations: structural, energetic, and spectroscopic properties have been obtained with an overall accuracy of about, or better than, 0.001 Å, 2 kcal/mol, 1-10 MHz, and 11 cm(-1) for bond distances, adiabatic ionization potentials, rotational constants, and fundamental vibrational frequencies, respectively. We are therefore confident that the highly accurate spectroscopic data provided herein can be useful for guiding future experimental investigations and/or astronomical observations.
- Subjects :
- TORSION-VIBRATION INTERACTION
Extrapolation
General Physics and Astronomy
Acetyl cyanide
ROTATIONAL SPECTROSCOPY
Ion
MICROWAVE-SPECTRUM
chemistry.chemical_compound
Physics and Astronomy (all)
Computational chemistry
Ionization
[CHIM] Chemical Sciences
EQUILIBRIUM STRUCTURE
WAVE-FUNCTIONS
Molecule
[CHIM]Chemical Sciences
Physical and Theoretical Chemistry
ComputingMilieux_MISCELLANEOUS
AB-INITIO
GAUSSIAN-BASIS SETS
ANHARMONIC-FORCE FIELDS
INTERSTELLAR-MOLECULES
Characterization (materials science)
Bond length
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry
chemistry
Excited state
COUPLED-CLUSTER THEORY
Subjects
Details
- Language :
- English
- ISSN :
- 00219606 and 10897690
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Physics, Journal of Chemical Physics, American Institute of Physics, 2015, 143, pp.184314
- Accession number :
- edsair.doi.dedup.....590a7a6f0751067781ee631232203f62