Advances in Physical Chemistry / 2013 / Article / Fig 6

Research Article

Quantum-Dynamical Theory of Electron Exchange Correlation

Figure 6

Time average of the Hamiltonian expectation values for the state. From bottom to top for , , , and , respectively. The KW energies are, respectively, −1.174 au, −1.094 au, −1.057 au, and −1.016 au. The agreement with KW at the larger internuclear distances is not as good owing to smaller binding energies whose magnitude falls into the last digit of accuracy of the calculation.