A fast and robust time-independent method to calculate thermal rate constants in the deep resonant tunneling regime for scattering reactions is presented. The method is based on the calculation of the cumulative reaction probability which, once integrated, gives the thermal rate constant. We tested our method with both continuous (single and double Eckart barriers) and discontinuous first derivative potentials (single and double rectangular barriers). Our results show that the presented method is robust enough to deal with extreme resonating conditions such as multiple barrier potentials. Finally, the calculation of the thermal rate constant for double Eckart potentials with several quasi-bound states and the comparison with the time-independent log-derivative method are reported. An implementation of the method using the Mathematica Suite is included in the Supporting Information.

Deep nuclear resonant tunneling thermal rate constant calculations / S. Mandrà, S. Valleau, M. Ceotto. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - 113:12(2013 Jun 15), pp. 1722-1734. [10.1002/qua.24395]

Deep nuclear resonant tunneling thermal rate constant calculations

S. Mandrà
Primo
;
M. Ceotto
Ultimo
2013

Abstract

A fast and robust time-independent method to calculate thermal rate constants in the deep resonant tunneling regime for scattering reactions is presented. The method is based on the calculation of the cumulative reaction probability which, once integrated, gives the thermal rate constant. We tested our method with both continuous (single and double Eckart barriers) and discontinuous first derivative potentials (single and double rectangular barriers). Our results show that the presented method is robust enough to deal with extreme resonating conditions such as multiple barrier potentials. Finally, the calculation of the thermal rate constant for double Eckart potentials with several quasi-bound states and the comparison with the time-independent log-derivative method are reported. An implementation of the method using the Mathematica Suite is included in the Supporting Information.
resonant tunneling; thermal rate constant; transmission probability; resonant rate constant
Settore FIS/02 - Fisica Teorica, Modelli e Metodi Matematici
15-giu-2013
Article (author)
File in questo prodotto:
File Dimensione Formato  
Ceotto_bw.pdf

accesso aperto

Tipologia: Pre-print (manoscritto inviato all'editore)
Dimensione 539.72 kB
Formato Adobe PDF
539.72 kB Adobe PDF Visualizza/Apri
Ceotto_13_SalvatoreIJQM.pdf

accesso riservato

Tipologia: Post-print, accepted manuscript ecc. (versione accettata dall'editore)
Dimensione 887.81 kB
Formato Adobe PDF
887.81 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/217612
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 10
  • ???jsp.display-item.citation.isi??? 10
social impact