Asymmetrical vibrational energy propagation through double or single bonds of small organic molecules. An ab-initio molecular dynamics study

Germán Miño-Galaz, Jose Mauricio Gonzalez, Juan Pablo Staforelli, Gonzalo Gutierrez

Resultado de la investigación: Article

Resumen

The present study evaluates the vibrational energy propagation from an O[dbnd]C stretching through the double or single bonds of two small carboxamide molecules. The results show that double bonding facilitates vibrational energy flow while single bonding blockades energy protrusion. Similarly, the direct injection of vibrational energy at a single bond precludes the dissipation of vibrational energy to the rest of the molecular structure generating a vibrational trapping effect. Correlation between bond oscillations and molecular orbital energy fluctuation are analyzed. The presence or absence of those correlations seems to be determinant for vibrational energy flow at the molecular scale.

Idioma originalEnglish
Páginas (desde-hasta)220-226
Número de páginas7
PublicaciónChemical Physics Letters
Volumen730
DOI
EstadoPublished - 1 sep 2019

Huella dactilar

Molecular dynamics
molecular dynamics
Molecules
propagation
Direct injection
Molecular orbitals
Molecular structure
Stretching
molecules
energy
single bond
determinants
molecular orbitals
molecular structure
dissipation
trapping
injection
orbitals
oscillations

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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abstract = "The present study evaluates the vibrational energy propagation from an O[dbnd]C stretching through the double or single bonds of two small carboxamide molecules. The results show that double bonding facilitates vibrational energy flow while single bonding blockades energy protrusion. Similarly, the direct injection of vibrational energy at a single bond precludes the dissipation of vibrational energy to the rest of the molecular structure generating a vibrational trapping effect. Correlation between bond oscillations and molecular orbital energy fluctuation are analyzed. The presence or absence of those correlations seems to be determinant for vibrational energy flow at the molecular scale.",
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Asymmetrical vibrational energy propagation through double or single bonds of small organic molecules. An ab-initio molecular dynamics study. / Miño-Galaz, Germán; Gonzalez, Jose Mauricio; Staforelli, Juan Pablo; Gutierrez, Gonzalo.

En: Chemical Physics Letters, Vol. 730, 01.09.2019, p. 220-226.

Resultado de la investigación: Article

TY - JOUR

T1 - Asymmetrical vibrational energy propagation through double or single bonds of small organic molecules. An ab-initio molecular dynamics study

AU - Miño-Galaz, Germán

AU - Gonzalez, Jose Mauricio

AU - Staforelli, Juan Pablo

AU - Gutierrez, Gonzalo

PY - 2019/9/1

Y1 - 2019/9/1

N2 - The present study evaluates the vibrational energy propagation from an O[dbnd]C stretching through the double or single bonds of two small carboxamide molecules. The results show that double bonding facilitates vibrational energy flow while single bonding blockades energy protrusion. Similarly, the direct injection of vibrational energy at a single bond precludes the dissipation of vibrational energy to the rest of the molecular structure generating a vibrational trapping effect. Correlation between bond oscillations and molecular orbital energy fluctuation are analyzed. The presence or absence of those correlations seems to be determinant for vibrational energy flow at the molecular scale.

AB - The present study evaluates the vibrational energy propagation from an O[dbnd]C stretching through the double or single bonds of two small carboxamide molecules. The results show that double bonding facilitates vibrational energy flow while single bonding blockades energy protrusion. Similarly, the direct injection of vibrational energy at a single bond precludes the dissipation of vibrational energy to the rest of the molecular structure generating a vibrational trapping effect. Correlation between bond oscillations and molecular orbital energy fluctuation are analyzed. The presence or absence of those correlations seems to be determinant for vibrational energy flow at the molecular scale.

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U2 - 10.1016/j.cplett.2019.05.056

DO - 10.1016/j.cplett.2019.05.056

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EP - 226

JO - Chemical Physics Letters

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