Abstract
We have studied relativistic effects on chemical bonding in Cu 2 dimer by using the nonrelativistic and relativistic discrete-variational Xα molecular orbital calculations. The present work has shown that the relativity nontribution to the Cu 2 bonding is extremely small, in a similar manner to the previous result by Pelissier [J. Chem. Phys. 79 (1983) 2099]. Although the effect of relativity is very small, this effect makes the Cu 2 bonding weak slightly, in contrast to the previous results by Bauschlicher et al. [J. Chem. Phys. 76 (1982) 6015] and Martin et al. [J. Chem. Phys. 78 (1983) 5840, Chem. Phys. Lett. 113 (1985) 451].
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