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The counterpoise method and bond functions in molecular dissociation energy calculations

✍ Scribed by Fu-Ming Tao

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
484 KB
Volume
206
Category
Article
ISSN
0009-2614

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✦ Synopsis

The counterpoise method and bond functions are investigated by performing the complete fourth-order Meller-Plesset perturbation calculations for the molecular dissociation energies 0, of the ground state molecules Na and HF, using a series of basis sets systematically extended with polarization functions and bond functions. The usefulness of bond functions is reliably conlirmed by the present study but it is strikingly different from the result without corrections of the basis set superposition error. After the full counterpoise corrections, the calculated values of 0. are monotonically converged as bond functions and/or polarization functions are progressively added. The nearly converged values for N2 and HF are 98.4% and 99.0% of the experimental values, respectively.

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