Related papers: Nonadiabatic corrections to rovibrational levels o…
Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…
We review some of the few available nonadiabatic calculations of dipole moments. We show that those carried out in a laboratory-fixed set of coordinate axes are bound to fail and discuss the more reasonable ones in a molecule-fixed…
We report on a direct method to measure the internuclear potential energy curve of diatomic systems. A COLTRIMS reaction microscope was used to measure the squares of the vibrational wave functions of H$_{2}$, He$_{2}$, Ne$_{2}$, and…
We investigate the structure and features of an ultralong-range triatomic Rydberg molecule formed by a Rb Rydberg atom and a KRb diatomic molecule. In our numerical description, we perform a realistic treatment of the internal rotational…
We introduce a computational method developed for study of long-range molecular Rydberg states of such systems that can be approximated by two electrons in a model potential of the atomic cores. Only diatomic molecules are considered. The…
We propose a procedure to analyze the relation between the exact factorization of the electron-nuclear wave function and the Born-Oppenheimer approximation. We define the adiabatic limit as the limit of infinite nuclear mass. To this end,…
We express the high-frequency (anti-adiabatic) limit of the exchange-correlation kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the kinetic stress tensor, the…
For a particular case of three-body scattering in two dimensions, and matching analytical expressions at a transition point, we obtain accurate solutions for the hyperspherical adiabatic basis and potential. We find analytical expressions…
We extend the rigorous adiabatic coupled-channel formalism to ultracold nonreactive atom-molecule collisions in the presence of an external magnetic field. The wavefunction of the collision complex is expanded in adiabatic basis states…
It is well known that any cyclic solution of a spin 1/2 neutral particle moving in an arbitrary magnetic field has a nonadiabatic geometric phase proportional to the solid angle subtended by the trace of the spin. For neutral particles with…
The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can…
A novel treatment of non-adiabatic couplings is proposed. The derivation starts from the long-known, but not well-known, fact that the wave function of the complete system of elctrons and nuclei can be written, without approximation, as a…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
An analytical relation between center of mass momenta in a nonrelativistic and a relativistic two-nucleon Schr\"odinger equation is proposed which allows to analytically rewrite the two Schr\"odinger equations into each other. As a…
The equations of motion of two point masses in harmonic coordinates are derived through the third post-Newtonian (3PN) approximation. The problem of self-field regularization (necessary for removing the divergent self-field of point…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
For a particular case of three-body scattering in 2 dimensions, we demonstrate analytically that the behaviour of the adiabatic potential is different from that of the hyperspherical coupling matrix elements, thereby leading to a phase…
We have experimentally and theoretically investigated the mixed-field orientation of rotational-state-selected OCS molecules and we achieve strong degrees of alignment and orientation. The applied moderately intense nanosecond laser pulses…