相关论文: Nonadiabatic corrections to the wave function and …
The quantum electrodynamic correction to the energy of the hydrogen molecule has been evaluated without expansion in the electron-proton mass ratio. The obtained results significantly improve the accuracy of theoretical predictions reaching…
We calculate the nonadiabatic relativistic correction to rovibrational energy levels of H$_2$, D$_2$, and HD molecules using the nonadiabatic perturbation theory. This approach allows one to obtain nonadiabatic corrections to all the…
The leading nonadiabatic corrections to rovibrational levels of a diatomic molecule are expressed in terms of three functions of internuclear distance: corrections to the adiabatic potential, the effective nuclear mass, and the effective…
General transformation expressions of the second-order non-adiabatic Hamiltonian of the atomic nuclei, including the kinetic-energy correction terms, are derived upon the change from laboratory-fixed Cartesian coordinates to general…
The mass-correction functions in the second-order non-adiabatic Hamiltonian are computed for the $^4$He$^+_2$ molecular ion using the variational method, floating explicitly correlated Gaussian functions, and a general…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
We derive formulas and perform calculations of nonadiabatic corrections to rates of electric quadrupole transitions in the hydrogen molecule. These corrections can be represented in terms of the quadrupole moment curve $D^{(1)}(R)$,…
We present an accurate theoretical determination of rovibrational energy levels of the hydrogen molecule and its isotopologues in its electronic ground state. We consider all significant corrections to the Born-Oppenheimer approximation,…
Accurate predictions for hydrogen molecular levels require the treatment of electrons and nuclei on an equal footing. While nonrelativistic theory has been effectively formulated this way, calculation of relativistic and quantum…
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…
We present a new computational method for the determination of energy levels in four-particle systems like H$_2$, HD, and HeH$^+$ using explicitly correlated exponential basis functions and analytic integration formulas. In solving the…
This paper provides a complete self-consistent nonlinear theory for electron plasma waves, within the framework of the adiabatic approximation. The theory applies whatever the variations of the wave amplitude, provided that they are slow…
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…
The nonrelativistic energy together with relativistic and quantum electrodynamic corrections for all the molecular hydrogen isotopologues (D$_2$, T$_2$, HD, HT, DT) were evaluated without expansion in the electron-nucleus mass ratio. The…
We theoretically study nonadiabatic corrections for charge pumping in a noninteracting electron model of a single-level quantum dot. We derive a formula for the velocity limit of parameter driving to realize adiabatic pumping and illustrate…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
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…
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…
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…