Time-dependent quantum mechanical calculations on H+O2 for total angular momentum J>0

1998 ◽  
Vol 108 (13) ◽  
pp. 5404-5413 ◽  
Author(s):  
Anthony J. H. M. Meijer ◽  
Evelyn M. Goldfield
Keyword(s):  
Angular Momentum ◽  
Total Angular Momentum ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

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.

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.

RESONANCES IN H+HLi SCATTERING FOR NONZERO TOTAL ANGULAR MOMENTUM (J > 0): A TIME-DEPENDENT WAVE PACKET APPROACH

2006 ◽  
Vol 05 (04) ◽  
pp. 871-885 ◽  
Author(s):  
R. PADMANABAN ◽  
S. MAHAPATRA
Keyword(s):  
Angular Momentum ◽  
Wave Packet ◽  
Total Angular Momentum ◽  
Energy Surface ◽  
Chem Phys ◽  
Time Dependent ◽  
Coriolis Coupling ◽  
Initial State ◽  
Sudden Approximation ◽  
Franck Condon

The resonances in H + HLi scattering for nonzero total angular momentum (J > 0) are examined here by a time-dependent wave packet approach employing an ab initio potential energy surface (PES) [Dunne LJ, Murrell JN, Jemmer P, Chem Phys Lett336: 1, 2001] of the system. The resonances are identified by calculating a set of pseudospectra corresponding to the Franck–Condon transition of a hypothetical initial state to the interaction region of the H + HLi PES. The resonances are characterized by calculating their eigenfunctions and linewidth lifetimes. The resonances for J ≠ 0 are discussed in relation to their counterpart for J = 0. The effect of Coriolis coupling on the resonances obtained from the centrifugal sudden approximation for J = 2 and for K = 0,1,2 is examined.

PHOTODISSOCIATION OF OZONE IN THE HARTLEY BAND: FRAGMENT ROTATIONAL QUANTUM STATE DISTRIBUTIONS

2004 ◽  
Vol 03 (03) ◽  
pp. 443-449 ◽  
Author(s):  
MEI-YU ZHAO ◽  
KE-LI HAN ◽  
GUO-ZHONG HE ◽  
JOHN Z. H. ZHANG
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Wave Packet ◽  
Total Angular Momentum ◽  
Energy Surface ◽  
Potential Surface ◽  
Rotational State ◽  
Time Dependent ◽  
Correct Treatment ◽  
Hartley Band

In this paper, we have calculated the rotational state distributions following the photodissociation of ozone in the Hartley band with total angular momentum J'=1. The calculated results are obtained by using time-dependent wave packet calculations on the Sheppard–Walker potential energy surface (PES). It is found that the physically more correct treatment with J'=1 semi-quantitatively reproduces the rotational state distributions of the CARS. Compared with the previous theoretical works, which had taken J=0 on both the ground and excited potential surface, J'=1 treatment makes the rotational distributions of the fragment closer to the experimental ones.

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