Correlation Analysis of Chemical Bonds

摘要: We present the methodology for correlation analysis of chemical bond operators (CACB) on ab initio wave functions. In CACB function is analyzed in a hierarchy quantities (charge, order, bond−bond correlation), where each quantity expectation value an operator related to statistical covariance previous quantity. does not require any preconceived notion which atoms are bonded and should be useful reasoning about similarity, stability, reactivity molecular systems. special form function, but applications here Hartree−Fock (HF) type use analyze bonding number molecules including transition states several reactions. This extracts chemically information without using preconcerned notations bonding.