Time-dependent quantum mechanical calculations on H+O2 for total angular momentum J>0. III. Total cross sections

2000 ◽  
Vol 113 (24) ◽  
pp. 11055-11062 ◽  
Author(s):  
Evelyn M. Goldfield ◽  
Anthony J. H. M. Meijer
Keyword(s):  
Angular Momentum ◽  
Cross Sections ◽  
Total Angular Momentum ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Total Cross Sections

Quantum mechanical calculations of effective collision cross-sections for He-N2interaction

1991 ◽  
Vol 72 (6) ◽  
pp. 1347-1364 ◽  
Author(s):  
Frederick R.W. McCourt ◽  
Velisa Vesovic ◽  
William A. Wakeham ◽  
Alan S. Dickinson ◽  
Merih Mustafa
Keyword(s):  
Cross Sections ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Collision Cross Sections ◽  
Effective Collision

SYMMETRY DECOUPLING IN LINEAR ALGEBRAIC VARIATIONAL SCATTERING PROBLEMS

1995 ◽  
Vol 06 (01) ◽  
pp. 105-121
Author(s):  
MEISHAN ZHAO
Keyword(s):  
Angular Momentum ◽  
Variational Principle ◽  
Total Angular Momentum ◽  
Numerical Calculations ◽  
Quantum Mechanical ◽  
Matrix Elements ◽  
Scattering Problems ◽  
Identical Particles ◽  
Generalized Newton

This paper discusses the symmetry decoupling in quantum mechanical algebraic variational scattering calculations by the generalized Newton variational principle. Symmetry decoupling for collisions involving identical particles is briefly discussed. Detailed discussion is given to decoupling from evaluation of matrix elements with nonzero total angular momentum. Example numerical calculations are presented for BrH2 and DH2 systems to illustrate accuracy and efficiency.

scholarly journals Energy Dependence of Total Cross Sections for Reactions with 4, 6he, 6, 7, 9li Nuclei

KnE Energy ◽  
2018 ◽  
Vol 3 (1) ◽  
pp. 21
Author(s):  
Yu Penionzhkevich ◽  
Yu Sobolev ◽  
V Samarin ◽  
M Naumenko
Keyword(s):  
Experimental Data ◽  
Energy Range ◽  
Numerical Solution ◽  
Energy Dependence ◽  
Cross Sections ◽  
Beam Energy ◽  
Microscopic Analysis ◽  
Time Dependent ◽  
Total Cross Sections ◽  
Good Agreement

The paper presents the results of measurement of the total cross sections for reactions 4,6He + Si and 6,7,9Li + Si in the beam energy range 5−50 A⋅MeV. The enhancements of the total cross sections for reaction 6He + Si compared with reaction 4He + Si, and 9Li + Si compared with reactions 6,7Li + Si have been observed. The performed microscopic analysis of total cross sections for reactions 6He + Si and 9Li + Si based on numerical solution of the time-dependent Schrödinger equation for external neutrons of projectile nuclei 6He and 9Li yielded good agreement with experimental data.

Photoactivated proton coupled electron transfer in DNA: insights from quantum mechanical calculations

2018 ◽  
Vol 207 ◽  
pp. 199-216 ◽  
Author(s):  
Lara Martinez-Fernandez ◽  
Roberto Improta
Keyword(s):  
Electron Transfer ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Transfer Processes ◽  
Proton Coupled Electron Transfer ◽  
Electron Transfer Processes ◽  
Polarizable Continuum

The energetics of the two main proton coupled electron transfer processes that could occur in DNA are determined by means of time dependent-DFT calculations, using the M052X functional and the polarizable continuum model to include solvent effect.

The dynamics of the Br + HgBr (v = 0, j = 0) → Br2 + Hg reaction based on quasi-classical trajectory calculations

2018 ◽  
Vol 96 (8) ◽  
pp. 926-932 ◽  
Author(s):  
Guan-Qing Ren ◽  
Ai-Ping Fu ◽  
Shu-Ping Yuan ◽  
Tian-Shu Chu
Keyword(s):  
Angular Momentum ◽  
Cross Sections ◽  
Relative Velocity ◽  
Total Angular Momentum ◽  
Collision Energy ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Title Reaction ◽  
Trajectory Calculations ◽  
Angular Momentum Quantum Number

To investigate the dynamics mechanism of the Br + HgBr → Br2 + Hg reaction, the quasi-classical trajectory calculations are performed on Balabanov’s potential energy surface (PES) of ground electronic state. Both the scalar and vector properties are investigated to recognize the dynamics of the title reaction. Reaction probability for the total angular momentum quantum number J = 0 is determined at the collision energies (denoted as Ec) in a range of 1–25 kcal/mol, and the product vibrational distributions are given and compared between Ec = 20 and 40 kcal/mol. Other calculation values characterizing product polarizations including polarization-dependent differential cross sections (PDDCSs), distributions of P(θr), P([Formula: see text]), and P(θr, [Formula: see text]), are all discussed and compared between the two different collision energies in detail to analyze the alignment and orientation characteristics. It is revealed that the products prefer forward scattering and the PDDCSs are anisotropic in the whole range of the scattering angle. The product rotational angular momentum j′ shows a tendency to align perpendicular to the reagent relative velocity k. In fact, the product polarization of the title reaction is weak at both collision energies. In terms of horizontal comparison, the alignment is slightly stronger but the orientation is even less remarkable at higher collision energy.

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