Combining the discrete variable representation with the S‐matrix Kohn method for quantum reactive scattering

1993 ◽  
Vol 99 (12) ◽  
pp. 9681-9696 ◽  
Author(s):  
Gerrit C. Groenenboom ◽  
Daniel T. Colbert
Keyword(s):  
Reactive Scattering ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
S Matrix ◽  
Variable Representation ◽  
Quantum Reactive Scattering

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.

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