Potentials first order static excitation potential

In a recent publication we have investigated this first order approximation to the particle-hole self energy for the choice y>) = o ) for the reference state tp) and starting from a Hartree-Fock zeroth order [21]. This particular approximation to the particle-hole self energy is referred to as First Order Static Excitation Potential (FOSEP). In terms of the matrix elements of the Hamiltonian the FOSEP approximation of the primary block H reads... 

Fig. 7.26 Selected static properties of phenol-(NH3)3. (a) The potential energy surfaces for the nine low-lying excited states, one-dimenional projection in OH distance with the other degrees of freedom frozen at the ground state geometry shown in panel (b). The height of the potential barrier of the lowest excited state is about 0.0029 hartree (0.8 eV). (c) and (f) the bond order of OH and NH. (d) and (g) the Mulliken charge for the site of PhO, the transferring proton site (trH), the total ammonia cluster (AMC), and ammonia molecule AMI that is hydrogen-bonded to phenol, (e) and (h) unpaired electron population at the same sites as in panel (d) and (g). Panels (c), (d), and (e) are for the first excited state, while (f), (g), and (h) exhibit for the second excited state. (Reprinted with permission from K. Nagashima et al., J. Phys. Chem. A 116, 11167 (2012)).

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