We show empirically that a phase-space non-Born–Oppenheimer electronic Hamiltonian
approach to quantum chemistry (where the electronic Hamiltonian is parametrized by both …

Modern electronic structure theory is built around the Born–Oppenheimer approximation
and the construction of an electronic Hamiltonian H ̂ el (X) that depends on the nuclear …

For a system without spin–orbit coupling, the (i) nuclear plus electronic linear momentum
and (ii) nuclear plus orbital electronic angular momentum are good quantum numbers. Thus …

Within the context of fewest-switch surface hop** (FSSH) dynamics, one often wishes to
remove the angular component of the derivative coupling between states J and K⁠. In a …

We show that standard Ehrenfest dynamics does not conserve linear and angular
momentum when using a basis of truncated adiabatic states. However, we also show that …

Electron transfer (eT) processes have garnered the attention of chemists and physicists for
more than seven decades, and it is commonly believed that the essential features of the …

We simulate semiclassically angular momentum transfer for a molecular system subject to a
circularly polarized light (CPL) field either moving along a single Born–Oppenheimer (BO) …

We present a phase-space electronic Hamiltonian $\hat {H} _ {PS} $(parameterized by both
nuclear position $\mathbf {X} $ and momentum $\mathbf {P} $) that boosts each electron into …

This article describes a method for calculating higher order or nonadiabatic corrections in
Born–Oppenheimer theory and its interaction with the translational degrees of freedom. The …

We study the spin-dependent stereodynamics of the S+ H2→ SH+ H reaction by using full-
dimensional quantum dynamics calculations with zero total nuclear angular momentum …