Related papers: Nonadiabatic corrections to rovibrational levels o…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
We derive the formalism for the leading order corrections to the adiabatic approximation to the scattering of composite projectiles. Assuming a two-body projectile of core plus loosely-bound valence particle and a model (the core recoil…
Relativistic, quantum electrodynamics, as well as non-adiabatic corrections and couplings, are computed for the b $^3\Pi_\mathrm{g}$ and c $^3\Sigma_\mathrm{g}^+$ electronic states of the helium dimer. The underlying Born-Oppenheimer…
We relax the usual diagonal constraint on the matrix representation of the eigenvalue wave equation by allowing it to be tridiagonal. This results in a larger solution space that incorporates an exact analytic solution for the non-central…
We show that the adiabatic approximation for nonselfadjoint hamiltonians seems to induce two non-equal expressions for the geometric phase. The first one is related to the spectral projector involved in the adiabatic theorem, the other one…
The nonrelativistic energy of low lying rovibrational levels of HT, DT, and \T\ is determined to an absolute accuracy of $10^{-7}-10^{-8}$ cm$^{-1}$ using the variational method with the four-body nonadiabatic James-Coolidge functions. The…
The hydrogen molecule can be used for determination of physical constants and for improved tests of the hypothetical long range force between hadrons, which requires a sufficiently accurate knowledge of the molecular levels. For this…
The radial time-independent Schr\"odinger equation is solved for the diatomic molecules: H2, LiH, HCl, CO, VH, CrH, CuLi, TiC, NiC, and ScN using the recently developed Nikiforov-Uvarov Functional Analysis (NUFA) method. A modified Morse…
The technique of quantum electrodynamics (QED) calculations of energy levels in the helium atom is reviewed. The calculations start with the solution of the Schr\"odinger equation and account for relativistic and QED effects by perturbation…
Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent…
Long-range Rydberg molecules are typically bound in wells formed in their oscillatory potential energy curves. In alkaline Rydberg molecules, bound vibrational states exist even when these potential wells are disrupted by level repulsion…
We develop nonequilibribrium Green's function based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow…
It is shown that that the exact solution of the Schrodinger equation for the molecule consisting of two atoms interacting via improved Tietz potential, the analytical expressions for the energy of the rotational-vibrational levels,…
An accurate theory describing adiabatic following of the dark, nonabsorbing state in the three-level system is developed. An analytical solution for the wave function of the particle experiencing Raman excitation is found as an expansion in…
In multi-level systems, the commonly used adiabatic elimination is a method for approximating the dynamics of the system by eliminating irrelevant, non-resonantly coupled levels. This procedure is, however, somewhat ambiguous and it is not…
A nonadiabatic scheme for the description of the coupled electron and nuclear motions in the ozone molecule was proposed recently. An initial coherent nonstationary state was prepared as a superposition of the ground state and the excited…
Duo is a general, user-friendly program for computing rotational, rovibrational and rovibronic spectra of diatomic molecules. Duo solves the Schr\"{o}dinger equation for the motion of the nuclei not only for the simple case of uncoupled,…
The mass-correction function is evaluated for selected excited states of the hydrogen molecule within a single-state non-adiabatic treatment. Its qualitative features are studied under the avoided crossing of the $EF$ with the $GK$ state…