ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies De of 24 diatomic molecules and ions. The calculated values of De are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond lengths re and harmonic frequencies οe are also calculated for a few selected molecules. The calculations at the fourth-order Møller-Plesset approximation (MP4) have consistently recovered about 95-99% of the experimental values for De; compared to as low as 75% without use of bond functions. The calculated values of re are typically 0.01 Å larger than the experimental values, and the calculated values of οe are over 95% of the experimental values. © 1996 John Wiley & Sons, Inc.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
