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total energies of the more stable staggered form of C2He and the eclipsed form is 2.90 kcal/mole. This may be compared with the experimental rotation barrier of 2.93 kcal/mole.7 The most elaborate LCAO calculation for ethane is the one recently published by Veillard.6 Using a large Gaussian basis set and the program IBMOL, Veillard calculated a barrier of 3.65 kcal/mole for the experimental geometry and a barrier of 3.07 kcal/mole for the optimized geometry. The close agreement with experiment obtained by the SCF-Xa-SW method, in only a few minutes of computer time, is not fortuitous. The virial theorem is approximately satisfied by the Xa statistical total energy and kinetic energy for both the staggered and eclipsed conformations, indicating stable and metastable equilibrium, respectively. Close agreement between the Xa statistical binding energies of methane and experiment has also been obtained recently with the SCF-Xa-SW method.s In order to apply this technique correctly to the

Localized In-Band Rotational Phonons in Mixed Molecular Crystals: Electronic Spectra of Naphthalene Doped Biphenyl and Durene