期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 12, 期 3, 页码 957-967出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b01042
关键词
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资金
- Leverhulme Trust [RPG-2013-365]
- European Union
- EPSRC [EP/I014500/1, EP/N007549/1]
- EPSRC [EP/I014500/1, EP/N007549/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/N007549/1, EP/I014500/1] Funding Source: researchfish
We present a theoretical framework for the analysis of ultrafast X-ray scattering experiments using non adiabatic quantum molecular dynamics simulations of photochemical dynamics. A detailed simulation of a pump probe experiment in ethylene is used to examine the sensitivity of the scattering signal to simulation parameters. The results are robust with respect to the number of wavepackets included in the total expansion of the molecular wave function. Overall, the calculated scattering signals correlate closely with the dynamics of the molecule.
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