Related papers: A general algebraic model for vibrational molecula…
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…
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…
This work presents the first steps to modelling synthetic rovibrational spectra for all molecules of astrophysical interest using a new approach implemented in the Prometheus code. The goal is to create a new comprehensive source of…
The stretching and bending vibrations of methane are studied in the framework of a symmetry-adapted algebraic model. The model is based on the realization of the one-dimensional Morse potential in terms of a $U(2)$ algebra. For the 44…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
Calculation of the rotation-vibration spectrum of H3+, as well as of its deuterated isotopologues, with near-spectroscopic accuracy requires the development of sophisticated theoretical models, methods, and codes. The present paper reviews…
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,…
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 vibrational behavior of molecules serves as a crucial fingerprint of their structure, chemical state, and surrounding environment. Neutron vibrational spectroscopy provides comprehensive measurements of vibrational modes without…
We demonstrate that a near-dissociation photoassociation resonance can be used to create a deeply bound molecular sample of ultracold NaCs. To probe the resulting vibrational distribution of the sample, we use a new technique that can be…
An analysis of the construction of a q-deformed version of the 3-dimensional harmonic oscillator, which is based on the application of q-deformed algebras, is presented. The results together with their applicability to the shell model are…
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…
This work provides the first full set of vibrational and rotational spectral data needed to aid in the detection of AlH$_3$OH$_2$, SiH$_3$OH, and SiH$_3$NH$_2$ in astrophysical or simulated laboratory environments through the use of quantum…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
This paper addresses the three following questions. (i) How the structures of group and of chain of groups enter nuclear, atomic and molecular spectroscopy? (ii) How these structures can be exploited, in a quantum- mechanical framework, in…
Vibrational optical spectroscopies can be enhanced by surface plasmons to reach molecular-sized limits of detection and characterization. The level of enhancement strongly depends on microscopic details of the sample that are generally…
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…
We present a nonrelativistic calculation of the rotation-vibration levels of the molecular ions H2+, D2+ and HD+, relying on the diagonalization of the exact three-body Hamiltonian. The J=2 levels are obtained with a very high accuracy of…
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schr\"odinger equation with particular attention to the simplest polyatomic system, H$_3^+$. Shortcomings and advantages are discussed…
We discuss the role of the geometrical phase in predissociation dynamics of vibrational states near a conical intersection of two electronic potential surfaces of a D_{3h} molecule. For quantitative description of the predissociation driven…