LOCAL TEMPERATURE IN MOLECULES

The local temperature T(r) is studied in molecules and compared with t he Politzer average local orbital energy index. Computed values of the two functions are plotted along various spatial directions for the at oms C and O and for the molecules CO, CO2, C2H2, C2H4, HCN. Except for the bond regions the two properties are found to behave similarly, ch aracterizing the structures of the molecules and suggesting that T(r) is also a possible indicator of chemical reactivity towards electrophi les. T(r) is also found to be more 'sensitive' to the bond regions and to distinguish between double bonds and triple bonds.