Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections
- Boston College, Chestnut Hill, MA (United States)
- Harvard Univ., Cambridge, MA (United States)
Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies D{sub e} of 24 diatomic molecules and ions. The calculated values of D{sub e} are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond lengths r{sub e}, and harmonic frequencies w{sub 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{sub e}, compared to as low as 75% without use of bond functions. The calculated values of r{sub 3} are typically 0.01 {Angstrom} larger than the experimental values, and the calculated values of w{sub e} are over 95% of the experimental values. 37 refs., 2 tabs.
- OSTI ID:
- 274089
- Journal Information:
- International Journal of Quantum Chemistry, Vol. 57, Issue 2; Other Information: PBD: 15 Jan 1996
- Country of Publication:
- United States
- Language:
- English
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