Statistics – Computation
Scientific paper
Oct 2011
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mwac.meet..t01c&link_type=abstract
Midwest Astrochemistry Meeting 2011, held 21-22 October at the University of Illinois at Urbana-Champaign. http://midwest.astroc
Statistics
Computation
Scientific paper
The Van der Waals complex of CO with HCO+ is an important intermediate in reaction mechanisms of astrochemical importance. It follows naturally that isoelectronic species from identified astrochemical starting materials should be explored. This work reports the results of high level ab intio calculations of the CO, CS, HCS+, HCO+, the OC-HCO+ complex, the SC- HCS+ complex and the hydrogen migration transition state OC-H-CO+ and SC-HCS+. Geometry optimizations for oxygen species are performed at the CCSD(T)/aug-cc-pV5Z level of theory using the frozen core potential. Subsequent frequency calculations on oxygen species are carried at the CCSD(T)/aug-cc-pVQZ level of theory. Geometry optimizations for sulfur containing species are performed at the CCSD(T)/aug-cc-pV5Z level of theory also using full electron correlation. Subsequent frequency calculations on sulfur species are carried at the CCSD(T)/aug-cc-pVQZ level of theory using full electron correlation. Additional geometry optimizations and harmonic frequency calculations for all the species involved in this study have been done with the explicitly correlated CCSD(T)-F12 method. The aug-cc-pVTZ and VTZ- F12 functions have been used as atomic orbital basis sets. The CCSD(T)-F12b energies have been used for the geometry optimization and the harmonic frequency calculations. The geometries, vibrational frequencies, rotational constants, and energetics of the species involved in the complex are reported. The method provides accurate computational predictions that have mean deviations for geometries, rotational constants, and vibrational frequencies of 0.001 Å, 163 MHz, and 46 cm-1 respectively.
Cotton Eric C.
Francisco Joseph S.
Linguerri Roberto
Mitrushchenkov Alexander P.
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