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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 language | English |
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Pages (from-to) | 383-388 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 683 |
Early online date | 17 Feb 2017 |
DOIs | |
Publication status | Published - 1 Sept 2017 |
Keywords / Materials (for Non-textual outputs)
- Photodissociation
- Photoelectron spectroscopy
- Theoretical chemistry
- Non-adiabatic dynamics
- VACUUM-ULTRAVIOLET PULSES
- CARBON-DISULFIDE
- 193 NM
- STATES
- PREDISSOCIATION
- FILAMENTATION
- PHOTOELECTRON
- GENERATION
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