The local temperature T(r) is studied in molecules and compared with the Politzer average local orbital energy index. Computed values of the two functions are plotted along various spatial directions for the atoms 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, characterizing the structures of the molecules and suggesting that T(r) is also a possible indicator of chemical reactivity towards electrophiles. T(r) is also found to be more 'sensitive' to the bond regions and to distinguish between double bonds and triple bonds.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry