Wednesday, January 22, 2020

quantum chemistry - Why does the two-electron exchange integral in Hartree-Fock theory have positive values?


In Section 2.3.6 of Szabo & Ostlund's Modern Quantum Chemistry, the exchange integral has the form of


dr1dr2ψa(r1)ψb(r1)1r12ψa(r2)ψb(r2)


or ab|ba in physicists' notation. According to this textbook (and many other books), ab|ba is positive. The conclusion seems obvious but I just cannot find a proof. Is there any simple reason that ab|ba must be positive?




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