相关论文: Bohr's 1913 molecular model revisited
We present a practical workflow to compute the potential energy curve of the hydrogen molecule on near intermediate-scale quantum (NISQ) devices. The proposed approach uses an extrapolation scheme to deliver, with only few qubits, full…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
The quantum theory of Bohr has roots in the theories of Rutherford and J. J. Thomson on the one hand, and that of Nicholson on the other. We note that Bohr neither presented the theories of Rutherford and Thomson faithfully, nor did he…
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…
Bohr's complementarity principle has long been a fundamental concept in quantum mechanics, positing that, within a given experimental setup, a quantum system (or quanton) can exhibit either its wave-like character, denoted as $W$, or its…
We use the Bohr Sommerfeld quantization rule along with a perturbative evaluation of the action intergral to find exact energy levels for the P\"oschl-Teller potential (both hyperbolic and trigonometric forms), the Morse potential, and the…
Cross sections have been computed for rotational transitions of H2, induced by collisions with H atoms, using a recent H - H2 potential calculated by Mielke et al. [1]. These results are compared with those obtained with earlier potentials.…
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that…
Ninety years ago in 1927, at an international congress in Como, Italy, Niels Bohr gave an address which is recognized as the first instance in which the term "complementarity", as a physical concept, was spoken publicly [1], revealing…
Solving interacting multi-particle systems is a central challenge in quantum chemistry and condensed matter physics. In this work, we investigate the computation of ground states and ground-state energies for the He-H+ and H2O molecules…
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
We review the Bethe-Salpeter equation (BSE) approach to the calculation of electronic excitation energies of molecular systems. We recall the general Green's function many-theory formalism and give the working equations of the BSE approach…
A basis set of generalized nonspherical Gaussian functions (GGTOs) is presented and discussed. As a first example we report on Born-Oppenheimer energies of the hydrogen molecule. Although accurate results have been obtained, we conclude…
A fully quantal algebraic version of the Bohr-Mottelson unified model is presented with the important property that its quantisation is defined by its irreducible unitary representations which span the many-nucleon Hilbert space of every…
Basic problems of a microscopic theory of many body quantum systems and different aspects of a new approach which can help in solving them are discussed in detail. To this effect we make a critical study of the wave mechanics of two hard…
Back in 1964, the theoretical physicists Francois Englert and Robert Brout, as well as Peter Higgs, suggested an explanation for the fact that most elementary particles - such as the electron - have a mass. This scenario predicted a new…
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…
It is shown that the retarded Bohm's theory has at least four novel properties. (1) The center of mass of an isolated two-body system is accelerated. (2) Hydrogen-like atoms are unstable. (3) The distribution function differs from the…
Recent developments in molecular theories and simulation of ions and polar molecules in water are reviewed. The hydration of imidazole and imidazolium solutes is used to exemplify the theoretical issues. The treatment of long-ranged…