scholarly journals Study of the Vibrational Predissociation of the NeBr2 Complex by Computational Simulation Using the Trajectory Surface Hopping Method

Mathematics ◽  
2020 ◽  
Vol 8 (11) ◽  
pp. 2029
Author(s):  
Ernesto García-Alfonso ◽  
Maykel Márquez-Mijares ◽  
Jesús Rubayo-Soneira ◽  
Nadine Halberstadt ◽  
Kenneth C. Janda ◽  
...  
Keyword(s):  
Energy Surface ◽  
Computational Simulation ◽  
Kinetic Mechanism ◽  
Experimental Methods ◽  
Classical Dynamics ◽  
Vibrational States ◽  
Surface Hopping ◽  
Vibrational Predissociation ◽  
New Information ◽  
Rotational Distribution

The vibrational predissociation of NeBr2 has been studied using a variety of theoretical and experimental methods, producing a large number of results. It is therefore a useful system for comparing different theoretical methods. Here, we apply the trajectory surface hopping (TSH) method that consists of propagating the dynamics of the system on a potential energy surface (PES) corresponding to quantum molecular vibrational states with possibility of hopping towards other surfaces until the van der Waals bond dissociates. This allows quantum vibrational effects to be added to a classical dynamics approach. We have also incorporated the kinetic mechanism for a better compression of the evolution of the complex. The novelty of this work is that it allows us to incorporate all the surfaces for (v=16,17,…,29) into the dynamics of the system. The calculated lifetimes are similar to those previously reported experimentally and theoretically. The rotational distribution, the rotational energy and jmax are in agreement with other works, providing new information for this complex.

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 Progress in calculating the potential energy surface of H 3 +

2012 ◽  
Vol 370 (1978) ◽  
pp. 5001-5013 ◽  
Author(s):  
Ludwik Adamowicz ◽  
Michele Pavanello
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Molecular Geometry ◽  
Computational Procedure ◽  
Energy Functional ◽  
Basis Functions ◽  
Vibrational States ◽  
Energy Gradient ◽  
Explicitly Correlated

The most accurate electronic structure calculations are performed using wave function expansions in terms of basis functions explicitly dependent on the inter-electron distances. In our recent work, we use such basis functions to calculate a highly accurate potential energy surface (PES) for the H ion. The functions are explicitly correlated Gaussians, which include inter-electron distances in the exponent. Key to obtaining the high accuracy in the calculations has been the use of the analytical energy gradient determined with respect to the Gaussian exponential parameters in the minimization of the Rayleigh–Ritz variational energy functional. The effective elimination of linear dependences between the basis functions and the automatic adjustment of the positions of the Gaussian centres to the changing molecular geometry of the system are the keys to the success of the computational procedure. After adiabatic and relativistic corrections are added to the PES and with an effective accounting of the non-adiabatic effects in the calculation of the rotational/vibrational states, the experimental H rovibrational spectrum is reproduced at the 0.1 cm −1 accuracy level up to 16 600 cm −1 above the ground state.

scholarly journals Evidence of a significant rotational non-LTE effect in the CO<sub>2</sub> 4.3 µm PFS-MEX limb spectra

2017 ◽  
Vol 10 (1) ◽  
pp. 265-271 ◽  
Author(s):  
Alexander A. Kutepov ◽  
Ladislav Rezac ◽  
Artem G. Feofilov
Keyword(s):  
Near Infrared ◽  
Thermal Structure ◽  
Radiative Lifetime ◽  
Martian Atmosphere ◽  
Vibrational States ◽  
Rotational States ◽  
First Results ◽  
Rotational Distribution ◽  
Multi Level ◽  
Excited Molecules

Abstract. Since January 2004, the planetary Fourier spectrometer (PFS) on board the Mars Express satellite has been recording near-infrared limb spectra of high quality up to the tangent altitudes ≈ 150 km, with potential information on density and thermal structure of the upper Martian atmosphere. We present first results of our modeling of the PFS short wavelength channel (SWC) daytime limb spectra for the altitude region above 90 km. We applied a ro-vibrational non-LTE model based on the stellar astrophysics technique of accelerated lambda iteration (ALI) to solve the multi-species and multi-level CO2 problem in the Martian atmosphere. We show that the long-standing discrepancy between observed and calculated spectra in the cores and wings of 4.3 µm region is explained by the non-thermal rotational distribution of molecules in the upper vibrational states 10011 and 10012 of the CO2 main isotope second hot (SH) bands above 90 km altitude. The redistribution of SH band intensities from band branch cores into their wings is caused (a) by intensive production of the CO2 molecules in rotational states with j > 30 due to the absorption of solar radiation in optically thin wings of 2.7 µm bands and (b) by a short radiative lifetime of excited molecules, which is insufficient at altitudes above 90 km for collisions to maintain rotation of excited molecules thermalized. Implications for developing operational algorithms for massive processing of PFS and other instrument limb observations are discussed.

QUASICLASSICAL TRAJECTORY CALCULATION OF THE CHEMICAL REACTION Ba + HI

2009 ◽  
Vol 08 (05) ◽  
pp. 827-835 ◽  
Author(s):  
LI YAO ◽  
YONGLU LIU ◽  
HAIYANG ZHONG ◽  
WANGHE CAO
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Section ◽  
Reaction Cross Section ◽  
Energy Surface ◽  
Reaction Cross ◽  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation ◽  
Rotational Distribution ◽  
Good Agreement

This paper reports the results of quasiclassical trajectory calculation on extended London-Eyring-Polanyi-Sato potential energy surface for the reaction between Ba atom and HI . The rotational distribution, vibrational distribution, reaction cross section, and rotational alignment are all obtained and they are under detailed discussion for product BaI . The calculated results are in good agreement with the experimental results.

Application of trajectory surface hopping to vibrational predissociation

1997 ◽  
Vol 280 (3-4) ◽  
pp. 185-188 ◽  
Author(s):  
A. Bastida ◽  
J. Zuñiga ◽  
A. Requena ◽  
I. Sola ◽  
N. Halberstadt ◽  
...  
Keyword(s):  
Surface Hopping ◽  
Vibrational Predissociation

Potential-energy surface-hopping algorithms for polyatomic molecules: theoretical study

1996 ◽  
Author(s):  
Boris A. Grishanin ◽  
Victor N. Zadkov ◽  
Valentin D. Vachev ◽  
John H. Frederick
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Polyatomic Molecules ◽  
Surface Hopping

A first-principles potential energy surface and vibrational states for hydrogen on Cu(100)

2004 ◽  
Vol 121 (15) ◽  
pp. 7434-7439 ◽  
Author(s):  
Wenzhen Lai ◽  
Daiqian Xie ◽  
Jinlong Yang ◽  
Dong Hui Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
First Principles ◽  
Energy Surface ◽  
Vibrational States

Quantum and classical dynamics of H + CaCl(X 2Σ+) → HCl + Ca(1S) reaction and vibrational energy levels of the HCaCl complex

2016 ◽  
Vol 18 (23) ◽  
pp. 15673-15685 ◽  
Author(s):  
Rui Shan Tan ◽  
Huan Chen Zhai ◽  
Feng Gao ◽  
Dianmin Tong ◽  
Shi Ying Lin
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Ground State ◽  
Energy Surface ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Classical Trajectory ◽  
Classical Dynamics ◽  
Quantum Wave ◽  
Vibrational Energy Levels

We carried out accurate quantum wave packet as well as quasi-classical trajectory (QCT) calculations for H + CaCl (νi = 0, ji = 0) reaction occurring on an adiabatic ground state. Recent ab initio potential energy surface is employed to calculate the quantum and QCT reaction probabilities for several partial waves (J = 0, 10, and 20) as well as state resolved QCT integral and differential cross sections.

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