van der Waals vibrational states of atom–large molecule complexes by a 3D discrete variable representation method: Naphthalene⋅Ar

1993 ◽  
Vol 98 (9) ◽  
pp. 7165-7178 ◽  
Author(s):  
Margaret Mandziuk ◽  
Zlatko Bačić
Keyword(s):  
Van Der Waals ◽  
Large Molecule ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Vibrational States ◽  
Representation Method ◽  
Variable Representation

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.

THEORETICAL STUDY OF FISSION OF SIMPLE METAL CLUSTERS USING A JELLIUM MODEL

1996 ◽  
Vol 03 (01) ◽  
pp. 613-616
Author(s):  
HIROYASU KOIZUMI ◽  
SATORU SUGANO
Keyword(s):  
Metal Clusters ◽  
Correction Method ◽  
Shell Correction ◽  
Discrete Variable ◽  
Jellium Model ◽  
Discrete Variable Representation ◽  
Simple Metal ◽  
Representation Method ◽  
Sine Functions ◽  
Variable Representation

Fission of simple metal clusters is investigated using a jellium model which allows axial symmetrical deformations and fission. The Kohn-Sham equations for the jellium model are solved by the discrete-variable representation method where the zeros of the sine functions and the zeros of the 0th order Bessel functions are used for the basis for z-coordinate and ρ-coordinate, respectively. The comparison between the jellium model results and the shell-correction method results is made.

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