Related papers: A general algebraic model for molecular vibrationa…
Double-$\gamma$ vibrations in deformed nuclei are studied in the context of the interacting boson model with special reference to their anharmonic character. It is shown that large anharmonicities can be obtained with interactions that are…
This paper illustrates the application of group theory to a quantum-mechanical three-dimensional quartic anharmonic oscillator with $O_{h}$ symmetry. It is shown that group theory predicts the degeneracy of the energy levels and facilitates…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
We study nonlinear vibrational modes of oscillations for tetrahedral configurations of particles. In the case of tetraphosphorus, the interaction of atoms is given by bond stretching and van der Waals forces. Using equivariant gradient…
An algebraic model of Boson-realization is proposed to study the vibrational spectra of a tetrahedral molecule, where ten sets of boson creation and annihilation operators are used to construct the Hamiltonian with $T_{d}$ symmetry. There…
The paper introduces a simple quantum model to calculate in a general way allowed frequencies and energy levels of the anharmonic oscillator. The theoretical basis of the approach has been introduced in two early papers aimed to infer the…
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…
A simple and yet powerful approach for modeling the structure of endohedrally confined diatomic molecules is introduced. The theory, based on a u(4)+u(3) dynamical algebra, combines u(4), the vibron model dynamical algebra, with a u(3)…
We consider an algebraic treatment of a three-body system. In particular, we develop the formalism for a system of three identical objects and discuss an application to nonstrange baryon resonances which are interpreted as vibrational and…
The spherical-harmonics expansion is a mathematically rigorous procedure and a powerful tool for the representation of potential energy surfaces of interacting molecular systems, determining their spectroscopic and dynamical properties,…
The highly excited stretching vibrational energy levels and the intensities of infrared transitions in tetrahedral molecules are studied in a U(2) algebraic model. Its applications to silane and silicon tetrafluoride are presented with…
A set of Hamiltonians that are not self-adjoint but have the spectrum of the harmonic oscillator is studied. The eigenvectors of these operators and those of their Hermitian conjugates form a bi-orthogonal system that provides a…
The atomic third-order open-shell many-body perturbation theory is developed. Special attention is paid to the generation and algebraic analysis of terms of the wave operator and the effective Hamiltonian as well. Making use of…
The algebraic molecular model is used in $^{12}$C to construct densities and transition densities connecting low-lying states of the rotovibrational spectrum, first and foremost those belonging to the rotational bands based on the ground…
We discuss semiempirical approaches and parametric methods developed for modeling molecular vibronic spectra. These methods, together with databases of molecular fragments, have proved efficient and flexible for solving various problems…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
Double-$\gamma$ vibrations in deformed nuclei are analyzed in the context of the interacting boson model. A simple extension of the original version of the model towards higher-order interactions is required to explain the observed…
High-order harmonic generation is a powerful and sensitive tool for probing atomic and molecular structures, combining in the same measurement an unprecedented attosecond temporal resolution with a high spatial resolution, of the order of…
Anharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution we show how driven molecular dynamics trajectories can be used to extract…
One of the primary challenges prohibiting demonstrations of practical quantum advantages for near-term devices amounts to excessive measurement overheads for estimating relevant physical quantities such as ground state energies. However,…