Calculation of vibrational levels of H2XO (where X=11,...,26)

2021 ◽  
Author(s):  
Boris A. Voronin ◽  
Aleksandr D. Bykov
Keyword(s):  
Vibrational Levels

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.

scholarly journals Bichromatic Photoassociation Spectroscopy for the Determination of Rotational Constants of Cs2 0 u + Long-Range State below the 6S1/2 + 6P1/2 Asymptote

Molecules ◽  
2020 ◽  
Vol 25 (17) ◽  
pp. 3963
Author(s):  
Jizhou Wu ◽  
Jie Ma ◽  
Yuqing Li ◽  
Wenliang Liu ◽  
Peng Li ◽  
...  
Keyword(s):  
Long Range ◽  
Spectroscopic Technique ◽  
Rigid Rotor ◽  
Simple Analysis ◽  
Rotational Constants ◽  
Vibrational Levels ◽  
Photoassociation Spectroscopy ◽  
Rotor Model ◽  
Good Agreement

This article demonstrates new observation of the high-resolution ro-vibrational bichromatic photoassociation spectra (BPAS) of Cs2 in the 0u+ long-range state below the asymptotes 6S1/2 + 6P1/2. By combining with a modulation spectroscopic technique, precise references of the frequency differences have been engineered through the BPAS, with which the rotational constants of low-lying vibrational levels of the Cs20u+ long-range state have been accurately determined by fitting the frequency differences to the non-rigid-rotor model. The rotational constants for the newly observed seven ro-vibrational levels are summarized and disagreement for the level ῦ = 498 is clarified. The rotational constants of different vibrational levels demonstrate strong perturbations of the related energy structures. A simple analysis is performed and shows good agreement with experimental results.

Molecules in strong laser fields: vibrational inversion and harmonic generation

1994 ◽  
Vol 72 (3) ◽  
pp. 673-677 ◽  
Author(s):  
Eric E. Aubanel ◽  
André D. Bandrauk
Keyword(s):  
Harmonic Generation ◽  
Laser Pulses ◽  
Harmonic Spectrum ◽  
Femtosecond Laser Pulses ◽  
Generation Process ◽  
High Order Harmonic Generation ◽  
Vibrationally Excited ◽  
Potential Wells ◽  
High Order Harmonic ◽  
Vibrational Levels

We examine two consequences of the unique behaviour of molecules in strong fields. First, by time gating of laser-induced avoided crossings with femtosecond laser pulses, one can obtain efficient vibrational inversion into a narrow distribution of vibrational levels of a molecular ion. We demonstrate this by numerical solution of the time-dependent Schrödinger equation for [Formula: see text] Second, we show results of numerical calculation with vibrationally excited [Formula: see text] of harmonic generation up to the 11th order of an intense 1064- nm laser. We predict that competition of photodissociation can be minimized by trapping the molecule in high-field-induced potential wells, thus enhancing the high-order harmonic generation process. Furthermore, the harmonic spectrum can serve as a measure of the structure of these laser-induced potentials.

Altitude dependence of the vibrational distribution of in the nightglow and the possible effects of vibrational excitation in the formation of O(1S)

1984 ◽  
Vol 62 (8) ◽  
pp. 780-788 ◽  
Author(s):  
I. C. McDade ◽  
E. J. Llewellyn ◽  
R. G. H. Greer ◽  
G. Witt
Keyword(s):  
Vibrational Relaxation ◽  
Vibrational Excitation ◽  
Relaxation Model ◽  
Terrestrial Atmosphere ◽  
Transfer Step ◽  
Vibrational Distribution ◽  
Altitude Dependence ◽  
Vibrational Levels ◽  
The Individual

A simple vibrational relaxation model that reproduces the observed vibrational distribution of the [Formula: see text] Herzberg II bands in the terrestrial nightglow is used to derive the altitude profiles of the fractional populations in the individual vibrational levels. Through consideration of these profiles it is shown that if [Formula: see text] is the Barth precursor of O(1S) in the nightglow then, at least in the terrestrial atmosphere, the higher vibrational levels appear to be more effective in the Barth transfer step than the lower vibrational levels.

Spectre d'émission de la molécule PO : transitions D2Π–B2Σ+ et D′2Π–B2Σ+ des molécules P16O et P18O. Reconsidération de l'état de valence D′2Π

1974 ◽  
Vol 52 (2) ◽  
pp. 177-186 ◽  
Author(s):  
B. Coquart ◽  
M. Da Paz ◽  
J. C. Prudhomme
Keyword(s):  
Vibrational Levels ◽  
Π State

New vibrational levels of the D′2Π state for P16O and P18O interacting with the level ν = 0 of the D2Π state are studied by means of a transition to the B2Σ+ state. Deperturbation calculations have been carried out. The results obtained lead us to look at two hypotheses. In particular, the eventuality is considered that D′2Π and B′2Π are the same state, some high levels of which are observed here.

Sign in / Sign up

Export Citation Format

Share Document