Related papers: A general algebraic model for molecular vibrationa…
We propose a q-deformed model of the anharmonic vibrations in diatomic molecules. We analyse the applicability of the model to the phenomenological Dunham's expansion by comparing with experimental data. Our methodology involves a global…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrixes based on powers of Morse coordinates is made substantially more efficient by choosing a properly adapted…
The present paper is the first of two articles aimed at constructing $n$-degree-of-freedom Hamiltonian systems by an algebraic approach. In molecular spectroscopy, the construction of vibrational Hamiltonian for strongly excited molecular…
The relation between algebraic and traditional calculations of molecular vibrations is investigated. An explicit connection between interactions in configuration space and the corresponding algebraic interactions is established.
A framework to calculate two-particle matrix elements for fully antisymmetrized three-cluster configurations is presented. The theory is developed for a scattering situation described in terms of the Algebraic Model. This means that the…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
The symmetry algebra of the N-dimensional anisotropic quantum harmonic oscillator with rational ratios of frequencies is constructed by a method of general applicability to quantum superintegrable systems. The special case of the 3-dim…
A very efficient large-order perturbation theory is formulated for the nuclear motion of a linear triatomic molecule. To demonstrate the method, all of the experimentally observed rotational energies, with values of $J$ almost up to 100,…
Both the stretch and bend vibrational spectrum and the intensity of infrared transitions in a tetrahedral molecule are studied in a U(2) algebraic model, where the spurious states in the model Hamiltonian and the wavefunctions are exactly…
In the present work, we give an analytical non-perturbative treatment of mode-mode coupling and anharmonicity occurring in molecular vibrational systems analyzed by 2D-infrared spectroscopy. This analytical description allows a detailed…
The vibrational excitations of ozone, including both bending and stretching vibrations, are studied in the framework of a symmetry-adapted algebraic approach. This method is based on the isomorphism between the U(2) algebra and the…
A semiempirical parametric method is proposed for modeling three-dimensional (time-resolved) vibronic spectra of polyatomic molecules. The method is based on the use of the fragment approach in the formation of molecular models for excited…
Multi-dimensional spectroscopy represents a particularly insightful tool for investigating the interplay of nuclear and electronic dynamics, which plays an important role in a number of photophysical processes and photochemical reactions.…
A new method is introduced to study three-body clusters. Triangular configurations with ${\cal D}_{3h}$ point-group symmetry are analyzed. The spectrum, transition form factors and $B(E\lambda)$ values of $^{12}$C are investigated. It is…
An algebraic model taking into account the influence of the molecular rotation on the wave functions of vibrational-rotational states of the diatomic molecule using the formalism of the ladder operators and an expansion in a small parameter…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
Explicit algebraic expressions for the expansion of the vibrational matrix elements in series of matrix elements on the wave functions of the ground vibrational state have been obtained for arbitrary sufficiently differentiable functions of…
A prolate $\gamma$-rigid version of the Bohr-Mottelson Hamiltonian with a quartic anharmonic oscillator potential in $\beta$ collective shape variable is used to describe the spectra for a variety of vibrational-like nuclei. Speculating the…
We apply the time-dependent variational principle, the nuclear field theory, and the boson expansion method to the Lipkin model to discuss anharmonicities of collective vibrational excitations. It is shown that all of these approaches lead…