ZINDO Calculations of the Ground State and Electronic Transitions in the Tetracyanonickelate Ion, Ni(CN)4 2

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...

Full description

Saved in:
Bibliographic Details
Published in:Inorganic chemistry 2002-11, Vol.41 (22), p.5770-5777
Main Authors: Mantz, Yves A, Musselman, Ronald L
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0020-1669
1520-510X
DOI:10.1021/ic025798x