Ab initio calculations on HC5(+), a cation of interest to astrochemistry

Details Ab initio calculations on HC5(+), a cation of interest to astrochemistry Ab initio calculations on HC5(+), a cation of interest to astrochemistry

Sep 1991

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1991jchph..95.4360b&link_type=abstract

Journal of Chemical Physics (ISSN 0021-9606), vol. 95, Sept. 15, 1991, p. 4360-4365. Research supported by EEC and Fonds der Che

Astronomy and Astrophysics

Astronomy

1

Carbon Compounds, Infrared Astronomy, Molecular Ions, Molecular Orbitals, Self Consistent Fields, Stellar Envelopes, Cations, Infrared Spectroscopy, Microwave Spectra, Potential Energy, Quantum Chemistry, Radio Astronomy

Scientific paper

The present study investigates HC5(+) by the coupled electron pair approximation (CEPA) using a basis set of 111 contracted Gaussian-type orbitals (cGTOs), with particular emphasis on properties of interest to high-resolution microwave and IR spectroscopy. All 100 valence electrons are correlated in the CEPA calculations. Equilibrium bond lengths, total energies, and equilibrium rotational constants calculated for linear HC5(+) are presented and compared with corresponding values for C5 from a previous work by Botschwina (1983). Using larger basis sets of 146 and 160 CGTOs, the equilibrium proton affinity of C5 is calculated to be 887.7 and 886.6 kJ/mol, respectively. For the proton affinity at 298 K, a value of 860 + or - 5 kJ/mol is suggested.

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