Related papers: Systematic calculation of molecular vibrational sp…
In this paper we discuss the Morse potential on a quantum computer. The Morse potential is useful to describe diatomic molecules and has a finite number of bound states which can be measured through spectroscopy. It is also a example of an…
We review the essentials of the formalism of quantum mechanics based on a deformed Heisenbeg algebra, leading to the existence of a minimal length scale. We compute in this context, the energy spectra of the pseudoharmonic oscillator and…
Vibrational spectroscopy is a key technique to elucidate microscopic structure and dynamics. Without the aid of theoretical approaches, it is however, often difficult to understand such spectra at a microscopic level. Ab initio molecular…
The kernel polynomial method allows to sample overall spectral properties of a quantum system, while sparse diagonalization provides accurate information about a few important states. We present a method combining these two approaches…
We suggest a new deformed Schioberg-type potential for diatomic molecules. We show that it is equivalent to Tietz-Hua oscillator potential. We discuss how to relate our deformed Schi\"oberg potential to Morse, to Deng-Fan , to the improved…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
In this article we present a caracterization of the vibrational spectrum of the H5+ molecule using the correlation function quantum Monte Carlo (CFQMC) method and a genetic algorithm study of the topology of the potential energy surface…
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…
Two dimensional nuclear magnetic resonance (NMR) spectroscopy is one of the major tools for analysing the chemical structure of organic molecules and proteins. Despite its power, this technique requires long measurement times, which,…
We report on a new approach to ease the computational overhead of ab initio on-the-fly semiclassical dynamics simulations for vibrational spectroscopy. The well known bottleneck of such computations lies in the necessity to estimate the…
Using the effective rotational Hamiltonian method, we have conducted an analysis of the D218O ground and the first excited vibration state rotational energy levels. The analysis was based on the effective Hamiltonians represented in several…
The radial time-independent Schr\"odinger equation is solved for the diatomic molecules: H2, LiH, HCl, CO, VH, CrH, CuLi, TiC, NiC, and ScN using the recently developed Nikiforov-Uvarov Functional Analysis (NUFA) method. A modified Morse…
A model potential previously developed for the ammonia molecule is treated in a single-center partial-wave approximation in analogy with a self-consistent field method developed by Moccia. The latter was used in a number of collision…
Firstly, a sequential symmetry adaptation procedure is derived for semidirect product groups. Then, this sequential symmetry adaptation procedure is used in the development of new method named Monomer Basis Representation (MBR) for…
Consider a "simplicial molecule": $n$ equal point masses placed at the vertices of a regular $(n-1)$-simplex, connected by ${n \choose 2}$ identical springs. We apply the representation theory of the symmetric group $S_n$ to compute its…
In this work, we investigate the quantum dynamics of a particle subject to the Morse potential within the framework of Dunkl quantum mechanics. By employing the Dunkl derivative operator, which introduces reflection symmetry, we construct a…
We pursue the development and application of the recently-introduced linear optimization method for determining the optimal linear and nonlinear parameters of Jastrow-Slater wave functions in a variational Monte Carlo framework. In this…
Vectorial polarized fields of light has been applied to detect the rotational velocity by the rotational Doppler effect, but the measurement was made for the rotation of a single-particle system. When the rotational surface is rough, the…
We describe a new algorithm to calculate the vibrational nuclear level density of an atomic nucleus. Fictitious perturbation operators that probe the response of the system are generated by drawing their matrix elements from some…
Molecular vibrational transitions are prime candidates for model-independent searches for variation of the proton-to-electron mass ratio. Searches for present-day variation achieve highest sensitivity with deep molecular potentials. We…