Related papers: Systematic calculation of molecular vibrational sp…
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…
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…
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…
Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
We give a study of some molecular vibration potentials by solving the D-dimensional Schrodinger equation using the asymptotic iteration method (AIM). The eigenvalue values obtained by the AIM are found to agree with analytic solutions. The…
The eigenvalue spectrum of the fractional quantum harmonic oscillator is calculated numerically solving the fractional Schr\"odinger equation based on the Riemann and Caputo definition of a fractional derivative. The fractional approach…
We apply a symmetry-adapted algebraic model to the vibrational excitations in D_3h and T_d molecules. A systematic procedure is used to establish the relation between the algebraic and configuration space formulations. In this way we have…
The recently introduced mixed time-averaging semiclassical initial value representation molecular dynamics method for spectroscopic calculations [M. Buchholz, F. Grossmann, and M. Ceotto, J. Chem. Phys. 144, 094102 (2016)] is applied to…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
We present in detail and validate an effective Monte Carlo approach for the calculation of the nuclear vibrational densities via integration of molecular eigenfunctions that we have preliminary employed to calculate the densities of the…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
Interacting dipole ($p$) bosons along with scalar ($s$) bosons, based on the ideas drawn from the interacting boson model of atomic nuclei, led to the development of the vibron model based on $U(4)$ spectrum generating algebra for diatomic…
A Fermi resonance-algebraic model is proposed for molecular vibrations, where a U(2) algebra is used for describing the vibrations of each bond, and Fermi resonances between stretching and bending modes are taken into account. The model for…
Variational approaches for the calculation of vibrational wave functions and energies are a natural route to obtain highly accurate results with controllable errors. However, the unfavorable scaling and the resulting high computational cost…
We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their…
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…
Bound-state spectra of shifted Deng-Fan oscillator potential are studied by means of a generalized pseudospectral method. Very accurate results are obtained for \emph{both low as well as high} states by a non-uniform optimal discretization…
We propose three independent methods to compute the hadron mass spectra of gauge theories in the Hamiltonian formalism. The determination of hadron masses is one of the key issues in QCD, which has been precisely calculated by the Monte…
Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute…