Symmetry-adapted distributed approximating functionals: Theory and application to the ro-vibrational states of H3+

1999 ◽  
Vol 110 (21) ◽  
pp. 10283-10298 ◽  
Author(s):  
Srinivasan S. Iyengar ◽  
Gregory A. Parker ◽  
Donald J. Kouri ◽  
David K. Hoffman
Keyword(s):  
Vibrational States ◽  
Distributed Approximating Functionals

Convergence Properties of Quasiclassical Trajectory Calculations on Dynamics of Autoionization Event in He(23S)-D2 Penning Ionization

1997 ◽  
Vol 62 (2) ◽  
pp. 154-171 ◽  
Author(s):  
Jan Vojtík ◽  
Richard Kotal
Keyword(s):  
Branching Ratios ◽  
Classical Trajectory ◽  
Vibrational States ◽  
Penning Ionization ◽  
Trajectory Calculations ◽  
Quantum Mechanical Treatment ◽  
Total Ionization ◽  
Vibrational Levels ◽  
Degree Of Convergence ◽  
Product Branching

An analysis of the degree of convergence of theoretical pictures of the dynamics of the autoionization event He(23S)-D2(v" = 0) -> [He...D2+(v')] + e is presented for a number of batches of Monte Carlo calculations differing in the number of the trajectories run. The treatment of the dynamics consists in 2D classical trajectory calculations based on static characteristics which include a quantum mechanical treatment of the perturbed D2(v" = 0) and D2+(v') vibrational motion. The vibrational populations are dynamical averages over the local widths of the He(23S)-D2(v" = 0) state with respect to autoionization to D2+(...He) in its v'th vibrational level and the Penning electron energies are related to the local differences between the energies of the corresponding perturbed D2(v" = 0)(...He*) and D2+(v')(...He) vibrational states. Special attention is paid to the connection between the requirements on the degree of convergence of the classical trajectory picture of the event and the purpose of the calculations. Information is obtained regarding a scale of the trajectory calculations required for physically sensible applications of the model to an interpretation of different type of experiments on the system: total ionization cross section measurements, Penning ionization electron spectra, subsequent 3D classical trajectory calculations of branching ratios of the products of the postionization collision process, and interpretation of electron ion coincidence measurements of the product branching ratios for individual vibrational levels of the nascent Penning ion.

Energies and Electric Dipole Moments of the Bound Vibrational States of HN2+ and DN2+

2008 ◽  
Vol 73 (6-7) ◽  
pp. 873-897 ◽  
Author(s):  
Vladimír Špirko ◽  
Ota Bludský ◽  
Wolfgang P. Kraemer
Keyword(s):  
Dipole Moment ◽  
Nearest Neighbor ◽  
Energy Surface ◽  
Dipole Moments ◽  
Three Dimensional ◽  
Vibrational States ◽  
Spacing Distribution ◽  
Triatomic Molecules ◽  
Vibrational Levels ◽  
Different Levels

The adiabatic three-dimensional potential energy surface and the corresponding dipole moment surface describing the ground electronic state of HN2+ (Χ1Σ+) are calculated at different levels of ab initio theory. The calculations cover the entire bound part of the potential up to its lowest dissociation channel including the isomerization barrier. Energies of all bound vibrational and low-lying ro-vibrational levels are determined in a fully variational procedure using the Suttcliffe-Tennyson Hamiltonian for triatomic molecules. They are in close agreement with the available experimental numbers. From the dipole moment function effective dipoles and transition moments are obtained for all the calculated vibrational and ro-vibrational states. Statistical tools such as the density of states or the nearest-neighbor level spacing distribution (NNSD) are applied to describe and analyse general patterns and characteristics of the energy and dipole results calculated for the massively large number of states of the strongly bound HN2+ ion and its deuterated isotopomer.

The microwave spectrum of BrF5 in excited vibrational states

1978 ◽  
Vol 72 (2) ◽  
pp. 282-292 ◽  
Author(s):  
C. Gheorghiou ◽  
P.N. Brier ◽  
J.G. Baker ◽  
S.R. Jones
Keyword(s):  
Microwave Spectrum ◽  
Vibrational States

scholarly journals Study of Anharmonicity in Zirconium Hydrides Using Inelastic Neutron Scattering and Ab-Initio Computer Modeling

Inorganics ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 29
Author(s):  
Jiayong Zhang ◽  
Yongqiang Cheng ◽  
Alexander I. Kolesnikov ◽  
Jerry Bernholc ◽  
Wenchang Lu ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Excited States ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Vibrational States ◽  
Functional Theory ◽  
Hydrogen Deuterium ◽  
Zirconium Hydrides

The anharmonic phonon behavior in zirconium hydrides and deuterides, including ϵ-ZrH2, γ-ZrH, and γ-ZrD, has been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of density functional theory (DFT). The harmonic model failed to reproduce the spectral features observed in the experimental data, indicating the existence of anharmonicity in those materials and the necessity of further explanations. Here, we present a detailed study on the anharmonicity in zirconium hydrides/deuterides by exploring the 2D potential energy surface of hydrogen/deuterium atoms and solving the corresponding 2D single-particle Schrödinger equation to obtain the eigenfrequencies, which are then convoluted with the instrument resolution. The convoluted INS spectra qualitatively describe the anharmonic peaks in the experimental INS spectra and demonstrate that the anharmonicity originates from the deviations of hydrogen potentials from quadratic behavior in certain directions; the effects are apparent for the higher-order excited vibrational states, but small for the ground and first excited states.

Sign in / Sign up

Export Citation Format

Share Document