✍ Scribed by Peter Wind; Inge Røeggen
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Ab initio calculations were performed for the three lowest lying states of HO:. The ground state was found to be a bend 3A" state. The fust excited 'A' state cannot appropriately be descriied by a single determinant, therefore a MC SCF calculation was employed.
A three-body potential for neon was calculated by ab initio methods and fitted to an analytic form for further use in simulations of fluid neon. Counterpoised calculations were performed on the same level as in a previous calculation of a pair potential used in simulations. The non-pair-additive par
The heights of the rotational barriers of the ditelluride bridge in H 2 Te 2 and (CH 3 ) 2 Te 2 have been calculated at the Hartree-Fock level with the 3-21G basis set. The minima in the rotational potential energy functions occur at torsional angles of 87.58Њ and 89.32Њ, respectively. The barriers
Ab initio results are presented for the spin dipole-dipole interaction in the ground-state linear triplet radicals NCM, CNN and CCO. The relative contributions from the first-order spin di\_pole-dipole interaction and the secondorder spin-orbit interaction, to the observed spin coupling constant in