期刊
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
卷 37, 期 15, 页码 3197-3214出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-4075/37/15/014
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High level ab initio calculations have been undertaken of potential energy curves of CO2+, (and for the CO neutral ground state). The accuracy of the potentials was tested by a synthesis of the available vibrationally resolved threshold photoelectrons in coincidence (TPEsCO) and time of flight, photo electron photo electron coincidence (TOF-PEPECO) spectra of CO2+. Good agreement was found between experimental and theoretical spectra once relative energies of the calculated double ionization energies were slightly adjusted (by approximately 1%) to match experiment. Vibrational separations within individual electronic states are very well reproduced (the worst error is 0.07%).
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