Abstract
A new method for the quantum mechanical calculation of vibrational force constants is presented. This method is applied to the calculation of the vibrational force constant of H 2, using a completely optimized wavefunction constructed from a single gaussian orbital. The value of the force constant obtained using this method is k 0 = 0.422341088751 au (= 6.5754 × 10 5 dyne/cm), compared to the value of k 0 = 0.42234079S380 au (= 6.5754 × 10 5 dyne/cm) obtained using an analytic method, and the experimental value of k e = 0.3692 au (= 5.748 × 10 5 dyne/cm).
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