Synthesis and characterization of mn3o4-graphene nanocomposite thin film by an ex situ approach

Myunggoo Kang, Jung Hun Kim, Woochul Yang, Hyun Jung

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Time-dependent formulations of the reactive scattering theory based on the wavepacket correlation functions with the Møller wavepackets for the electronically nonadiabatic reactions are presented. The calculations of state-to-state reactive probabilities for the quasi-Jahn-Teller scattering model system were performed. The conical intersection (CI) effects are investigated by comparing the results of the two-surface nonadiabatic calculations and the single surface adiabatic approximation. It was found that the results of the two-surface nonadiabatic calculations show interesting features in the reaction probability due to the conical intersection. Single surface adiabatic calculations with extended Born-Oppenheimer approximation using simple wavepacket phase factor was found to be able to reproduce the CI effect semi-quantitatively, while the single surface calculations with the usual adiabatic approximation cannot describe the scattering process for the Jahn-Teller model correctly.

Original languageEnglish
Pages (from-to)1067-1072
Number of pages6
JournalBulletin of the Korean Chemical Society
Volume35
Issue number4
DOIs
StatePublished - 20 Apr 2014

Keywords

  • Conical intersection
  • Nonadiabatic reaction
  • Wavepacket correlation function

Fingerprint

Dive into the research topics of 'Synthesis and characterization of mn3o4-graphene nanocomposite thin film by an ex situ approach'. Together they form a unique fingerprint.

Cite this