Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level

Proton-coupled electron transfer (PCET) broadly exists in chemical and biological processes and can be intuitively described in terms of diabatic (resonance) states. The conventional molecular orbital (MO) based methods, however, have the difficulty in rationally defining diabatic states which are strictly electron-localized. Here we used the block-localized wavefunction (BLW) method, which is the simplest variant of valence bond (VB) theory, to...