'Full ci matrix' diaporamas de présentation

Dissociation of H 2

Dissociation of H 2. Do HF calculations for different values of the H-H internuclear distance (this distance is fixed since we are in the Born-Oppenheimer picture). Fig. 3.5: RHF potential curve for STO-3G (? = 1.24) H 2 compared with the accurate results of Kolos and Wolniewicz.

552 views • 11 slides