Ab-Initio Surface Hopping and Multiphoton Ionisation Study of the Photodissociation Dynamics of CS2

Darren Bellshaw, Daniel A. Horke, Adam D. Smith, Hannah M. Watts, Edward Jager, Emma Springate, Oliver Alexander, Cephise Cacho, Richard T. Chapman, Adam Kirrander, Russell S. Minns*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

New ab-initio surface hopping simulations of the excited state dynamics of CS2 including spin-orbit coupling are compared to new experimental measurements using a multiphoton ionisation probe in a photoelectron spectroscopy experiment. The calculations highlight the importance of the triplet states even in the very early time dynamics of the dissociation process and allow us to unravel the signatures in the experimental spectrum, linking the observed changes to both electronic and nuclear degrees of freedom within the molecule.
Original languageEnglish
Pages (from-to)383-388
Number of pages6
JournalChemical Physics Letters
Volume683
Early online date17 Feb 2017
DOIs
Publication statusPublished - 1 Sep 2017

Keywords

  • Photodissociation
  • Photoelectron spectroscopy
  • Theoretical chemistry
  • Non-adiabatic dynamics
  • VACUUM-ULTRAVIOLET PULSES
  • CARBON-DISULFIDE
  • 193 NM
  • STATES
  • PREDISSOCIATION
  • FILAMENTATION
  • PHOTOELECTRON
  • GENERATION

Fingerprint

Dive into the research topics of 'Ab-Initio Surface Hopping and Multiphoton Ionisation Study of the Photodissociation Dynamics of CS2'. Together they form a unique fingerprint.

Cite this