CALCULATION OF BOND DISSOCIATION ENERGIES OF DIATOMIC MOLECULES USING BOND FUNCTION BASIS SETS WITH COUNTERPOISE CORRECTIONS

摘要

Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies D-e of 24 diatomic molecules and ions. The calculated values of D-e are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond lengths r(e) and harmonic frequencies omega(e) are also calculated for a few selected molecules. The calculations at the fourth-order Moller-Plesset approximation (MP4) have consistently recovered about 95-99% of the experimental values for D-e, compared to as low as 75% without use of bond functions. The calculated values of r(e) are typically 0.01 Angstrom larger than the experimental values, and the calculated values of omega(e) are over 95% of the experimental values. (C) 1996 John Wiley & Sons, Inc. [References: 42]