The Sc(2) dimer revisited.
Thirty two states of the homonuclear neutral diatomic Sc(2) molecule have been studied by multireference methods using basis sets of quadruple quality. For all 30 states resulting from the ground state Sc atoms, Sc((2)D(g))+Sc((2)D(g)), and two out of 80, X (5)Sigma(u) (-) and 1 (3)Sigma(u) (-), issued from the first excited channel Sc((2)D(g))+Sc(a (4)F(g)), we have constructed full potential energy curves and extracted the standard spectroscopic parameters. With the exception of X (5)Sigma(u) (-) and 1 (3)Sigma(u) (-) which are covalently bound, the 30 states related to the ground state Sc atoms are of van der Waals nature with interaction energies of 3-5 kcal/mol at distances of 7-7.5 bohr. For the X (5)Sigma(u) (-) state the proposed D(e) value is 48 kcal/mol, with respect to the adiabatic fragments and with the 1 (3)Sigma(u) (-) state just 380 cm(-1) above it.
Kalemos
Apostolos
A
Department of Chemistry, Laboratory of Physical Chemistry, National and Kapodistrian University of Athens, P.O. Box 64004, Zografou, Athens 157 10, Greece. armentrout@chem.utah.edu
Kaplan
Ilya G
IG
Mavridis
Aristides
A