Anharmonic Stretching Frequencies of Local OH Bonds in Water Dimer: Ab Initio Potential Energy and Discrete Variable Representation

2018 ◽  
Vol 40 (2) ◽  
pp. 102-106 ◽  
Author(s):  
Kiyoung Jeon ◽  
Mino Yang
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Water Dimer ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Variable Representation

Beyond Born-Oppenheimer Based Diabatic Surfaces of 1,3,5-C6H3F3+ to Generate the Photoelectron Spectra Using Time-Dependent Discrete Variable Representation Approach

2021 ◽  
Author(s):  
Soumya Mukherjee ◽  
Satyam Ravi ◽  
Joy Dutta ◽  
Subhankar Sardar ◽  
Satrajit Adhikari
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Photoelectron Spectra ◽  
Time Dependent ◽  
Two Dimensional ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Energy Surfaces ◽  
Variable Representation

In this article, Beyond Born-Oppenheimer (BBO) treatment is implemented to construct diabatic potential energy surfaces (PESs) of 1,3,5-C6H3F3+ over a series [eighteen (18)] of two-dimensional (2D) nuclear planes constituted with...

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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