Rovibrational spectroscopic constants of the interaction between ammonia and metallo-phthalocyanines: a theoretical protocol for ammonia sensor design-Reference-Cited by-同舟云学术

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

Published:2017 Issue:17 Volume:19 Page:10843-10853
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Baggio Alan R.¹²³⁴⁵,Machado Daniel F. S.¹²³⁴⁵,Carvalho-Silva Valter H.⁶⁷⁸⁹⁵,Paterno Leonardo G.¹⁰²³¹¹⁵,de Oliveira Heibbe Cristhian B.¹²³⁴⁵^ORCID

Affiliation:

1. Laboratório de Estrutura Eletrônica e Dinâmica Molecular (LEEDMOL)

2. Institute of Chemistry

3. University of Brasília

4. Brasília

5. Brazil

6. Grupo de Química Teórica e Estrutural de Anápolis

7. Campus de Ciências Exatas e Tecnológicas

8. Universidade Estadual de Goiás

9. 75001-970 Anápolis

10. Laboratório de Pesquisa em Polímeros e Nanomateriais

11. Brasíla

Abstract

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.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C6CP07900H

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