Anabinitiocalculation of the zerohyphen;field splitting parameters of the3Aprime;prime; state of formaldehyde

摘要

The spin dipolendash;dipole and spinndash;orbit contributions to the zerohyphen;field splitting of the3APrime;state of formaldehyde have been evaluated at the excited state experimental geometry.AbinitioCI wave functions were generated from a Dunning double zeta plus polarization basis set using3APrime;rhf orbitals. Twelve states of each symmetry were used to evaluate the secondhyphen;order spinndash;orbit effect. The resulting values ofDandEwere 0.19 and 0.03 cmminus;1with the principal magnetic axes rotated 36deg; from the CO bond. The values of agr; and bgr; relative to the inertial axes were calculated to be 0.03 and 0.01 cmminus;1compared to the experimental values of 0.05plusmn;0.01 and 0.02plusmn;0.02 cmminus;1.