Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. IV. Discrete variable representation (DVR) basis functions and the analysis of accurate results for F+H2

1990 ◽  
Vol 92 (4) ◽  
pp. 2344-2361 ◽  
Author(s):  
Z. Bačić ◽  
J. D. Kress ◽  
G. A. Parker ◽  
R. T Pack
Keyword(s):  
Basis Functions ◽  
Three Dimensions ◽  
Reactive Scattering ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
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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