title: ZINDO calculations of the ground state and electronic transitions in the tetracyanonickelate Ion, Ni(CN)(4)(2-).
abstract: ZINDO semiempirical calculations on the Ni(CN)(4)(2-) ion were performed, and ground-state energies for all 41 valence-orbital-based MOs and orbital transition components of the two lowest energy fully allowed electronic transitions are reported. Gaussian 94 was used to calculate ground-state energies as a comparison. The ground-state energies using ZINDO compare much more favorably with those found through ab initio techniques than with those from a reported INDO calculation. The found electronic transitions agree substantially with earlier assignments with the exception that several orbital transitions are required to adequately model the lowest energy allowed x,y-polarized experimental transition. Calculation parameters were optimized to give excellent agreement with experiment and may serve well for more complex arrangements of this ion.
authors.affiliation: Department of Chemistry, Franklin and Marshall College, Lancaster, PA 17604, USA.
authors.forename: Yves A
authors.initials: YA
authors.lastname: Mantz
authors.forename: Ronald L
authors.initials: RL
authors.lastname: Musselman