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Sodupe, M.

Publications and source records attributed to Sodupe, M..

6 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

The calculation of the vibrational frequencies of CuCO+, NiCO and CuCH3

The vibrational frequencies of CuCO+, NiCO, and CuCH3 are computed at both the self-consistent-field (SCF) and coupled-cluster singles and doubles, with a perturbational estimate of the triples (CCSD(T)), levels of theory. Overall the SCF frequencies are in qualitative agreement with the CCSD(T) results. The calculations show that the frequencies for the electrostatically bound CuCO+ are quite different from the datively bound NiCO. The CCSD(T) calculations support a previous suggestion that the C-H stretches in CuCH3 have been misassigned.

Sodupe, M.↗
NASA NTRS1992

Theoretical study of the bonding of the first-row transition-metal positive ions to ethylene

Ab initio calculations were performed to study the bonding of the first-row transition-metal ions with ethylene. While Sc(+) and Ti(+) insert into the pi bond of ethylene to form a three-membered ring, the ions V(+) through Cu(+) form an electrostatic complex with ethylene. The binding energies are compared with those from experiment and with those of comparable calculations performed previously for the metal-acetylene ion systems.

Sodupe, M.↗
NASA NTRS1991

Al(+)-ligand binding energies

Ab initio calculations are used to optimize the structure and determine the binding energies of Al(+) to a series of ligands. For Al(+)-CN, the bonding was found to have a large covalent component. For the remaining ligands, the bonding is shown to be electrostatic in origin. The results obtained for Al(+) are compared with those previously reported for Mg(+).

Sodupe, M.↗