CCl4 systems’ lifetime with Ng (Ng= He, Ne and Ar), O2, D2O and ND3

Detalhes bibliográficos
Autor(a) principal: Paula, Maria Elane Aquino dos Santos
Data de Publicação: 2022
Outros Autores: Moura, Francisco Antonio Gudemberg Almeida, Oliveira, Rhuiago Mendes de
Tipo de documento: Artigo
Idioma: por
Título da fonte: Research, Society and Development
Texto Completo: https://rsdjournal.org/index.php/rsd/article/view/28167
Resumo: The systems’ properties involving noble gases have helped a lot in the development of modeling techniques and standard grades for experimental studies. The objective of this work was to calculate the lifetime of molecular systems formed by helium, neon, argon, dioxygen, deuterated water, deuterated ammonia and carbon tetrachloride (He - CCl4, Ne - CCl4, Ar - CCl4, O2 - CCl4, D2O - CCl4 and ND3 - CCl4). For this, it was used Slater's theory, which consists in an absolutely dynamic formulation, with a complete vibrational analysis of the complexes. The first rovibrational energy level (E0,0) and the vibration frequency (ωe) used were obtained via Discrete Variable Representation and Dunham methods, respectively. The results obtained by both Lennard-Jones (LJ) and the Improved Lennard-Jones (ILJ) analytical forms show that all systems are stable, and the lifetime calculated from the ILJ is always shorter when compared to the lifetime provided from LJ. The results of this article will help in the understanding of systems involving noble gases, as well as in the understanding of the complicated interactions between water and molecules of biological interest.
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spelling CCl4 systems’ lifetime with Ng (Ng= He, Ne and Ar), O2, D2O and ND3Vida útil de los sistemas CCl4 con Gn (Gn = He, Ne y Ar), O2, D2O y ND3Tempo de vida dos sistemas CCl4 com Gn (Gn= He, Ne e Ar), O2, D2O e ND3 LJILJRovibrational energyVibration frequency.LJILJEnergía rovibracionalFrecuencia de vibración.LJILJEnergia rovibracionalFrequência de vibração.The systems’ properties involving noble gases have helped a lot in the development of modeling techniques and standard grades for experimental studies. The objective of this work was to calculate the lifetime of molecular systems formed by helium, neon, argon, dioxygen, deuterated water, deuterated ammonia and carbon tetrachloride (He - CCl4, Ne - CCl4, Ar - CCl4, O2 - CCl4, D2O - CCl4 and ND3 - CCl4). For this, it was used Slater's theory, which consists in an absolutely dynamic formulation, with a complete vibrational analysis of the complexes. The first rovibrational energy level (E0,0) and the vibration frequency (ωe) used were obtained via Discrete Variable Representation and Dunham methods, respectively. The results obtained by both Lennard-Jones (LJ) and the Improved Lennard-Jones (ILJ) analytical forms show that all systems are stable, and the lifetime calculated from the ILJ is always shorter when compared to the lifetime provided from LJ. The results of this article will help in the understanding of systems involving noble gases, as well as in the understanding of the complicated interactions between water and molecules of biological interest.Las propiedades de los sistemas que involucran gases nobles han ayudado mucho en el desarrollo de técnicas de modelado y valores estándar para estudios experimentales. El objetivo de este trabajo fue calcular el tiempo de vida de sistemas moleculares formados por helio, neón, argón, dioxígeno, agua deuterada, amoníaco deuterado y tetracloruro de carbono (He - CCl4, Ne - CCl4, Ar - CCl4, O2 - CCl4, D2O - CCl4 y ND3 - CCl4). Para ello se utilizó la teoría de Slater, que consiste en una formulación puramente dinámica, con un análisis vibracional completa de los complejos. El primer nivel de energía rovibracional (E0,0) y la frecuencia de vibración (ωe) utilizados se obtuvieron mediante la Representación de Variables Discretas y el método de Dunham, respectivamente. Los resultados obtenidos tanto por la forma analítica de Lennard-Jones (LJ) como por la de Lennard-Jones Mejorada (ILJ) muestran que todos los sistemas son estables y que la vida útil calculada a partir de la ILJ es siempre más breve en comparación con la vida proporcionada por la LJ. Los resultados de este artículo ayudarán en la comprensión de los sistemas que involucran gases nobles, así como en la comprensión de las complicadas interacciones entre el agua y las moléculas de interés biológico.As propriedades de sistemas envolvendo gases nobres têm auxiliado muito no desenvolvimento de técnicas de modelagem e de valores padrão para estudos experimentais. O objetivo desse trabalho foi calcular o tempo de vida dos sistemas moleculares formados pelo hélio, neônio, argônio, dioxigênio, água deuterada, amônia deuterada e o tetracloreto de carbono (He - CCl4, Ne - CCl4, Ar - CCl4, O2 - CCl4, D2O - CCl4 e ND3 - CCl4). Para tanto, usou-se a teoria de Slater que consiste em uma formulação puramente dinâmica, com uma análise vibracional completa dos complexos. O primeiro nível de energia rovibracional (E0,0) e a frequência de vibração (ωe) utilizadas, foram obtidas via método da Representação da variável discreta e Dunham, respectivamente. Os resultados obtidos tanto pela forma analítica Lennard-Jones (LJ) quanto com a Improved Lennard-Jones (ILJ), mostram que todos os sistemas são estáveis e que o tempo de vida calculado a partir da ILJ é sempre menor quando comparado com o tempo de vida fornecido a partir da LJ. Os resultados do presente artigo, auxiliarão na compreensão de sistemas envolvendo os gases nobres, assim como na compreensão das complicadas interações entre a água e moléculas de interesse biológico.Research, Society and Development2022-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://rsdjournal.org/index.php/rsd/article/view/2816710.33448/rsd-v11i5.28167Research, Society and Development; Vol. 11 No. 5; e15011528167Research, Society and Development; Vol. 11 Núm. 5; e15011528167Research, Society and Development; v. 11 n. 5; e150115281672525-3409reponame:Research, Society and Developmentinstname:Universidade Federal de Itajubá (UNIFEI)instacron:UNIFEIporhttps://rsdjournal.org/index.php/rsd/article/view/28167/24418Copyright (c) 2022 Maria Elane Aquino dos Santos Paula; Francisco Antonio Gudemberg Almeida Moura; Rhuiago Mendes de Oliveirahttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessPaula, Maria Elane Aquino dos Santos Moura, Francisco Antonio Gudemberg Almeida Oliveira, Rhuiago Mendes de 2022-04-17T18:18:56Zoai:ojs.pkp.sfu.ca:article/28167Revistahttps://rsdjournal.org/index.php/rsd/indexPUBhttps://rsdjournal.org/index.php/rsd/oairsd.articles@gmail.com2525-34092525-3409opendoar:2024-01-17T09:45:40.042711Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)false
dc.title.none.fl_str_mv CCl4 systems’ lifetime with Ng (Ng= He, Ne and Ar), O2, D2O and ND3
Vida útil de los sistemas CCl4 con Gn (Gn = He, Ne y Ar), O2, D2O y ND3
Tempo de vida dos sistemas CCl4 com Gn (Gn= He, Ne e Ar), O2, D2O e ND3
title CCl4 systems’ lifetime with Ng (Ng= He, Ne and Ar), O2, D2O and ND3
spellingShingle CCl4 systems’ lifetime with Ng (Ng= He, Ne and Ar), O2, D2O and ND3
Paula, Maria Elane Aquino dos Santos
LJ
ILJ
Rovibrational energy
Vibration frequency.
LJ
ILJ
Energía rovibracional
Frecuencia de vibración.
LJ
ILJ
Energia rovibracional
Frequência de vibração.
title_short CCl4 systems’ lifetime with Ng (Ng= He, Ne and Ar), O2, D2O and ND3
title_full CCl4 systems’ lifetime with Ng (Ng= He, Ne and Ar), O2, D2O and ND3
title_fullStr CCl4 systems’ lifetime with Ng (Ng= He, Ne and Ar), O2, D2O and ND3
title_full_unstemmed CCl4 systems’ lifetime with Ng (Ng= He, Ne and Ar), O2, D2O and ND3
title_sort CCl4 systems’ lifetime with Ng (Ng= He, Ne and Ar), O2, D2O and ND3
author Paula, Maria Elane Aquino dos Santos
author_facet Paula, Maria Elane Aquino dos Santos
Moura, Francisco Antonio Gudemberg Almeida
Oliveira, Rhuiago Mendes de
author_role author
author2 Moura, Francisco Antonio Gudemberg Almeida
Oliveira, Rhuiago Mendes de
author2_role author
author
dc.contributor.author.fl_str_mv Paula, Maria Elane Aquino dos Santos
Moura, Francisco Antonio Gudemberg Almeida
Oliveira, Rhuiago Mendes de
dc.subject.por.fl_str_mv LJ
ILJ
Rovibrational energy
Vibration frequency.
LJ
ILJ
Energía rovibracional
Frecuencia de vibración.
LJ
ILJ
Energia rovibracional
Frequência de vibração.
topic LJ
ILJ
Rovibrational energy
Vibration frequency.
LJ
ILJ
Energía rovibracional
Frecuencia de vibración.
LJ
ILJ
Energia rovibracional
Frequência de vibração.
description The systems’ properties involving noble gases have helped a lot in the development of modeling techniques and standard grades for experimental studies. The objective of this work was to calculate the lifetime of molecular systems formed by helium, neon, argon, dioxygen, deuterated water, deuterated ammonia and carbon tetrachloride (He - CCl4, Ne - CCl4, Ar - CCl4, O2 - CCl4, D2O - CCl4 and ND3 - CCl4). For this, it was used Slater's theory, which consists in an absolutely dynamic formulation, with a complete vibrational analysis of the complexes. The first rovibrational energy level (E0,0) and the vibration frequency (ωe) used were obtained via Discrete Variable Representation and Dunham methods, respectively. The results obtained by both Lennard-Jones (LJ) and the Improved Lennard-Jones (ILJ) analytical forms show that all systems are stable, and the lifetime calculated from the ILJ is always shorter when compared to the lifetime provided from LJ. The results of this article will help in the understanding of systems involving noble gases, as well as in the understanding of the complicated interactions between water and molecules of biological interest.
publishDate 2022
dc.date.none.fl_str_mv 2022-04-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://rsdjournal.org/index.php/rsd/article/view/28167
10.33448/rsd-v11i5.28167
url https://rsdjournal.org/index.php/rsd/article/view/28167
identifier_str_mv 10.33448/rsd-v11i5.28167
dc.language.iso.fl_str_mv por
language por
dc.relation.none.fl_str_mv https://rsdjournal.org/index.php/rsd/article/view/28167/24418
dc.rights.driver.fl_str_mv https://creativecommons.org/licenses/by/4.0
info:eu-repo/semantics/openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/4.0
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Research, Society and Development
publisher.none.fl_str_mv Research, Society and Development
dc.source.none.fl_str_mv Research, Society and Development; Vol. 11 No. 5; e15011528167
Research, Society and Development; Vol. 11 Núm. 5; e15011528167
Research, Society and Development; v. 11 n. 5; e15011528167
2525-3409
reponame:Research, Society and Development
instname:Universidade Federal de Itajubá (UNIFEI)
instacron:UNIFEI
instname_str Universidade Federal de Itajubá (UNIFEI)
instacron_str UNIFEI
institution UNIFEI
reponame_str Research, Society and Development
collection Research, Society and Development
repository.name.fl_str_mv Research, Society and Development - Universidade Federal de Itajubá (UNIFEI)
repository.mail.fl_str_mv rsd.articles@gmail.com
_version_ 1797052709212258304

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