相关论文: High-precision evaluation of the Vibrational spect…
We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential…
Precision measurements are performed on highly excited vibrational quantum states of molecular hydrogen. The $v=12, J=0-3$ rovibrational levels of H$_2$ ($X^1\Sigma_g^+$), lying only $2000$ cm$^{-1}$ below the first dissociation limit, were…
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that…
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…
Accurate $EF{}^1\Sigma^+_g-X{}^1\Sigma^+_g$ transition energies in molecular hydrogen were determined for transitions originating from levels with highly-excited vibrational quantum number, $v=11$, in the ground electronic state.…
We experimentally obtained a direct image of the nuclear wave functions of {H_2}^+ by dissociating the molecule via electron attachment and determining the vibrational state using the COLTRIMS technique. Our experiment visualizes the nodal…
Spectroscopic techniques are very essential tools in studying electronic structures, spectroscopic constants and energetic properties of diatomic molecules. These techniques are also required for parametrization of new method based on…
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…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
Vibronic spectra of molecules are typically described within the Franck-Condon model. Here, we show that highly resolved vibronic spectra of large organic molecules on a single layer of MoS$_{2}$ on Au(111) show spatial variations in their…
In this study, we obtain the approximate analytical solutions of the radial Schr\"{o}dinger equation for the Deng-Fan diatomic molecular potential by using exact quantization rule approach. The wave functions have been expressed by…
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…
Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…
Accurate low and high-lying bound states of Tietz-Hua oscillator potential are presented. The radial Schr\"odinger equation is solved efficiently by means of the generalized pseudospectral method that enables optimal spatial discretization.…
A method to extract primary $\gamma$-ray spectra from particle-$\gamma$ coincidences at excitation energies up to the neutron binding energy is described. From these spectra, the level density and $\gamma$-ray strength function can be…
Quantum electrodynamic effects have been systematically tested in the progression of rotational quantum states in the $X ^{1}\Sigma_{g}^{+}, v=0$ vibronic ground state of molecular hydrogen. High-precision Doppler-free spectroscopy of the…
A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triatomic molecules, like HCN, OCS, and HCP. The dependence of the…
We calculate rovibrational energy levels of H$_2$O using a trapped-ion quantum computer. We first derive the qubit form of Watson's Hamiltonian, including the rovibrational coupling terms. In a second step, we employ a variant of the…
Exact solutions for vibrational levels of diatomic molecules via the Morse potential are obtained by means of the asymptotic iteration method. It is shown that, the numerical results for the energy eigenvalues of $^{7}Li_{2}$ are all in…