Quantum mechanical calculations of collinear reactive collisions at energies above the dissociation threshold: A discrete‐variable‐representation approach

1994 ◽  
Vol 100 (2) ◽  
pp. 1171-1178 ◽  
Author(s):  
Kazuhiro Sakimoto ◽  
Kunizo Onda
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Dissociation Threshold ◽  
Reactive Collisions ◽  
Variable Representation

TIME-DEPENDENT QUANTUM MECHANICAL TREATMENT OF He–CO INELASTIC SCATTERING

2004 ◽  
Vol 03 (03) ◽  
pp. 291-303 ◽  
Author(s):  
SINAN AKPINAR ◽  
NIYAZI BULUT ◽  
FAHRETTIN GOGTAS
Keyword(s):  
Wave Packet ◽  
Mechanical Treatment ◽  
Total Angular Momentum ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Quantum Mechanical Treatment ◽  
Quantum Wave ◽  
Variable Representation

The state-to-state and state-to-all reaction probabilities for He + CO (v,j)→ He + CO (v',j') reaction at zero total angular momentum have been calculated by using a time-dependent quantum wave packet method. The time-dependent method used is based on Fourier Grid and Discrete Variable Representation (DVR) techniques. The time-dependent propagation of the wave packet is accomplished by an expansion in terms of modified complex chebyshev polynomials. The results show that the He + CO reaction is not reactive in the studied energy range.

Rovibrational spectroscopic constants of the interaction between ammonia and metallo-phthalocyanines: a theoretical protocol for ammonia sensor design

2017 ◽  
Vol 19 (17) ◽  
pp. 10843-10853 ◽  
Author(s):  
Alan R. Baggio ◽  
Daniel F. S. Machado ◽  
Valter H. Carvalho-Silva ◽  
Leonardo G. Paterno ◽  
Heibbe Cristhian B. de Oliveira
Keyword(s):  
Dft Calculations ◽  
Theoretical Approach ◽  
Schrodinger Equation ◽  
Spectroscopic Constants ◽  
Sensor Design ◽  
Discrete Variable ◽  
Ammonia Sensor ◽  
Discrete Variable Representation ◽  
Representation Method ◽  
Variable Representation

We developed an adapted theoretical approach based on DFT calculations (B3LYP) and the nuclear Schrödinger equation using the Discrete Variable Representation method to model the interaction of ammonia with metallo-phthalocyanines.

Imaginary-Time Time-Dependent Density Functional Calculation of Excited States of Atoms Using CWDVR Approach

2021 ◽  
Vol 323 ◽  
pp. 14-20
Author(s):  
Naranchimeg Dagviikhorol ◽  
Munkhsaikhan Gonchigsuren ◽  
Lochin Khenmedekh ◽  
Namsrai Tsogbadrakh ◽  
Ochir Sukh
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Discrete Variable ◽  
Coulomb Wave Function ◽  
Discrete Variable Representation ◽  
Density Functional Calculation ◽  
Imaginary Time ◽  
Sham Equation ◽  
Variable Representation

We have calculated the energies of excited states for the He, Li, and Be atoms by the time dependent self-consistent Kohn Sham equation using the Coulomb Wave Function Discrete Variable Representation CWDVR) approach. The CWDVR approach was used the uniform and optimal spatial grid discretization to the solution of the Kohn-Sham equation for the excited states of atoms. Our results suggest that the CWDVR approach is an efficient and precise solutions of excited-state energies of atoms. We have shown that the calculated electronic energies of excited states for the He, Li, and Be atoms agree with the other researcher values.

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