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Calculation of normal frequencies of adsorbed molecules by the LCGTO-MCP-LSD method |
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| Authors: | I. Papai A. St-Amant D. R. Salahub |
| Affiliation: | Département de Chimie, Université de Montréal, C.P. 6128, Succursale A, Montréal, Québec, Canada H3C 3J7 |
| Abstract: | Density functional calculations have been performed to determine the equilibrium geometry and normal frequencies of the Pd3(CCH3) cluster (ethylidyne on Pd3). We find promising agreement between the theoretically obtained frequencies and those of experimental studies for CCH3 on the Pd(111) surface. The effect of the metal cluster relaxation on the calculated equilibrium geometry and normal frequencies is examined. |
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