Estimation of Properties of Triatomic Molecules from Tabulated Data Using Least-squares Fitting

摘要

This paper shows that it is feasible to make rapid forecasts of data for large numbers of molecules by using least-squares smoothing of tabulated data, though the forecasts are not as precise as those from quantum-chemical computation packages which deal with one molecule at a time. The molecules' properties were chosen to be of value in the plasma and astronomical physics. The work begins with the graphical analysis of critically-analyzed data for ground states of neutral, acyclic, main-group, row 2 to row 6, triatomic molecules to infer a least-squares smoothing equation.