MNDO (Modified Neglect of Differential Overlap) Calculations for Compounds Containing Mercury

摘要

The MNDO method is now established as a practical procedure for studying chemical behavior giving results comparable with those from quite good ab initio models (e.g., 4-31G) while requiring only one-thousandth as much computer time. MNDO has been parametrized for mercury. Calculations are reported for a number of compounds of mercury. The results are comparable with those for other metals.