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.

High Field Stark Effects in CH and NH

1974 ◽  
Vol 52 (15) ◽  
pp. 1429-1437 ◽  
Author(s):  
E. A. Scarl ◽  
F. W. Dalby
Keyword(s):  
Dipole Moment ◽  
Electric Fields ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
High Field ◽  
Dipole Moments ◽  
Optical Spectra ◽  
Vibrational States ◽  
Stark Effects

A LoSurdo discharge was used to apply electric fields of up to 290 kV/cm to a mixture of cyanogen and hydrogen, and to ammonia, permitting the observation of Stark effects in the optical spectra of the CH and NH molecules, respectively. These experiments yielded the following values of the molecular electric dipole moment in the ground vibrational states: μ(CH, A2Δ) = 0.887 ± 0.045 D, and μ(NH, X3Σ) = 1.389 ± 0.075 D. A table of experimental and theoretical dipole moments of first-row hydrides is included.

Electric dipole moment of X2Π OH and OD in several vibrational states

1984 ◽  
Vol 62 (12) ◽  
pp. 1502-1507 ◽  
Author(s):  
K. I. Peterson ◽  
G. T. Fraser ◽  
W. Klemperer
Keyword(s):  
Dipole Moment ◽  
Electric Dipole ◽  
Vibrational State ◽  
Molecular Beam ◽  
Dipole Moments ◽  
Vibrational States ◽  
Electric Resonance ◽  
Resonance Technique ◽  
The Difference ◽  
Theoretical Results

Dipole moments are measured for OH (2Π) in the ν = 0, 1, and 2 vibrational states and for OD in the ν = 0 and 1 states using the molecular beam electric resonance technique. These are listed in the table below.[Formula: see text]A very accurate value of 0.00735(7) D is obtained for the difference in dipole moments between the ν = 0 and 1 vibrational states of OH. This is within 20% of the best theoretical results. The dependence on vibrational state is very nonlinear, which is also in agreement with theoretical results. Finally, the difference between the ν = 0 dipole moments of OH and OD is close to the expected value.

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.

A new computational strategy to calculate the surface energy of a dipolar crystal surface

CrystEngComm ◽  
2021 ◽  
Author(s):  
Marco Bruno ◽  
Stefano Ghignone
Keyword(s):  
Dipole Moment ◽  
Surface Energy ◽  
Energy Surface ◽  
Crystal Surface ◽  
Computational Strategy

Determination of the energy surface, γ_((hkl)) (J/m2), of crystal polar faces is a very difficult task, for the presence of a dipole moment perpendicular to these surfaces that prevents the...

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

scholarly journals DERIVATION OF GENERALIZED THOMAS–BARGMANN–MICHEL–TELEGDI EQUATION FOR A PARTICLE WITH ELECTRIC DIPOLE MOMENT

2013 ◽  
Vol 28 (29) ◽  
pp. 1350147 ◽  
Author(s):  
TAKESHI FUKUYAMA ◽  
ALEXANDER J. SILENKO
Keyword(s):  
Dipole Moment ◽  
Electromagnetic Fields ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Dipole Moments ◽  
Classical Equation ◽  
Spin Motion ◽  
Electric Dipole Moments ◽  
Momentum Direction ◽  
Telegdi Equation

General classical equation of spin motion is explicitly derived for a particle with magnetic and electric dipole moments in electromagnetic fields. Equation describing the spin motion relative to the momentum direction in storage rings is also obtained.

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