โ Scribed by S. Noor Mohammad
No coin nor oath required. For personal study only.
Semiempirical valence bond calculations have been performed on the symmetrical alkali trimers in order to obtain their potentialโenergy surface, binding energy, and equilibrium geometry. For these calculations original and generalized RosenโMorse potentials for the ground state and two similar types of new potentials for the triplet state of alkali dimers have been used. At small internuclear distances the potential surfaces show a shallow well which extends into the entrance and exit valleys without an energy barrier. The trimers are found to be stable both in linear and bent configurations, but the most stable configuration in each case is linear and symmetric. The force constants corresponding to stretching and bending deformations of the trimers have been calculated for this configuration. It has been observed that unlike the stretching, the bending deformation does not sensitively affect the energy variation of the ground state of the trimers.
๐ SIMILAR VOLUMES
## Abstract An SCF LCAO MO calculation on the methaneโmethaneโmethane system is presented, in order to analyze the deviation from pairwise additivity of the interaction energy. Threeโbody terms are shown to be remarkably similar to those of noble gas trimers both in magnitude and in their dependenc