相关论文: Algebraic-matrix calculation of vibrational levels…
We present a symmetry-adapted version of the vibron model and discuss an application to D_{3h} triatomic molecules: H_3^+, Be_3 and Na_3^+.
We have calculated the three-dimensional potential energy surface (PES) for the fission of compound nucleus $^{236}$U using the covariant density functional theory with constraints on the axial quadrupole and octupole deformations…
We present a simple method for determination of absolute vibrational numbering of isolated near dissociation levels in diatomic molecules, usually observed in cold physics experiments. The method is based on the isotope shift and works even…
Accurate potential energy surfaces (PESs) have been determined for the $^3$A$'$ and $^3$A$''$ states of N$_2$O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q)…
A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…
An algebraic method especially suited to describe strongly anharmonic vibrational spectra in molecules may be an appropriate framework to study vibrational spectra of Na$^+_n$ clusters, where nearly flat potential energy surfaces and the…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
The effect of coupling between pairing and quadrupole triaxial shape vibrations on the low-energy collective states of $\gamma$-soft nuclei is investigated using a model based on the framework of nuclear energy density functionals (EDFs).…
We construct a tridiagonal matrix representation for the three dimensions Dirac-Coulomb Hamiltonian that provides for a simple and straightforward relativistic extension of the complex scaling method. Besides the Coulomb interaction,…
Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level \textit{ab initio} theory for the two main isotopologues of methyl chloride, CH$_{3}{}^{35}$Cl and CH$_{3}{}^{37}$Cl. The respective PESs,…
A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including…
Data analysis of the next generation effective antineutrino mass measurement experiment KATRIN requires reliable knowledge of systematic corrections. In particular, the width of the daughter molecular ion excitation spectrum rovibrational…
A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
We present an analytical model for calculating the thermodynamic properties of monoatomic liquids using a rough potential energy surface (PES). The PES is transformed into an equivalent simple harmonic oscillator. Without employing any…
Present day computers do not have enough memory to store the high-dimensional tensors required when using a direct product basis to compute vibrational energy levels of a polyatomic molecule with more than about 5 atoms. One way to deal…
Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and…
Dispersive corrections to the total cross section for high-energy scattering from a heavy nucleus are calculated using a matrix model, based on the triple-Pomeron behavior of diffractive scattering from a single nucleon, for the cross…
We propose an extension of the Ellipsoidal-Statistical BGK model to account for discrete levels of vibrational energy in a rarefied polyatomic gas. This model satisfies an H-theorem and contains parameters that allow to fit almost arbitrary…
In this review we demonstrate how the algebraic Bethe ansatz is used for the calculation of the energy spectra and form factors (operator matrix elements in the basis of Hamiltonian eigenstates) in exactly solvable quantum systems. As…
Light-induced molecular dynamics often involve the excitation of several electronic, vibrational, and rotational states. Since the ensuing electronic and nuclear motion determines the pathways and outcomes of photoinduced reactions, our…