Restricted-spin coupled-cluster single-double plus perturbative triple excitation [RCCSD(T)] potential energy functions (PEFs) were calculated for the X (2)A" and A (2)A' states of HPCl employing the augmented correlation-consistent polarized-valence-quadruple-zeta (aug-cc-pVQZ) basis set. Further geometry optimization calculations were carried out on both electronic states of HPCl at the RCCSD...

The rate constants for typical concerted proton-coupled electron transfer (PCET) reactions depend on the vibronic coupling between the diabatic reactant and product states. The form of the vibronic coupling is different for electronically adiabatic and nonadiabatic reactions, which are associated with hydrogen atom transfer (HAT) and electron-proton transfer (EPT) mechanisms, respectively. Most...

We revisit the deterministic graphical games of Washburn. A deterministic graphical game can be described as a simple stochastic game (a notion due to Anne Condon), except that we allow arbitrary real payoffs but disallow moves of chance. We study the complexity of solving deterministic graphical games and obtain an almost-linear time comparison-based algorithm for computing an equilibrium of s...

The ultraviolet photoelectron spectrum of F2O was recorded with a higher resolution than previously published. New vibrational structure was observed in the second and third bands. Near state-of-the-art molecular orbital calculations were performed on the X̃ A1 state of F2O and the X̃ B1 , B2 , A1 , and A2 state of F2O , and their potential energy functions were computed. Spectral simulations bas...

Restricted-spin coupled-cluster single-double plus perturbative triple excitation @RCCSD~T!# potential energy functions ~PEFs! were calculated for the X̃ A9 and à A8 states of HPCl employing the augmented correlation-consistent polarized-valence-quadruple-z ~aug-cc-pVQZ! basis set. Further geometry optimization calculations were carried out on both electronic states of HPCl at the RCCSD~T! level...