Comparison of ultrafast electron and X-ray diffraction - a computational study

Minas Stefanou; Kenichiro Saita; Dmitrii V. Shalashilin; Adam Kirrander

doi:10.1016/j.cplett.2017.03.007

Comparison of ultrafast electron and X-ray diffraction - a computational study

Minas Stefanou, Kenichiro Saita, Dmitrii V. Shalashilin, Adam Kirrander^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract / Description of output

We compare ultrafast electron and X-ray diffraction using quantum molecular dynamics simulations in photoexcited ethylene. The simulations of ethylene are done using the ab-initio multiconfigurational Ehrenfest (AI-MCE) approach, with electronic structure calculations at the SA3-CASSCF(2,2)/cc-ppVDZ level. The diffraction signal is calculated using the independent atom model. We find that the electron diffraction is more sensitive the dynamics of the hydrogen atoms in the molecule.

Original language	English
Pages (from-to)	300-305
Number of pages	6
Journal	Chemical Physics Letters
Volume	683
Early online date	7 Mar 2017
DOIs	https://doi.org/10.1016/j.cplett.2017.03.007 https://doi.org/10.1016/j.cplett.2017.03.007
Publication status	Published - 1 Sept 2017

Keywords / Materials (for Non-textual outputs)

Quantum molecular dynamics
Ultrafast electron diffraction
Ultrafast X-ray scattering
Ethylene
Photochemistry
PHOTOCHEMICAL DYNAMICS
MOLECULAR-DYNAMICS
SCATTERING
PHOTODISSOCIATION
LASER
1,3-CYCLOHEXADIENE
CHEMISTRY
ETHYLENE
QUANTUM
STATES

Access to Document

http://linkinghub.elsevier.com/retrieve/pii/S0009261417302191Licence: Creative Commons: Attribution (CC-BY)

Cite this

@article{bedd3660e9784b07a6ea048c054fad70,

title = "Comparison of ultrafast electron and X-ray diffraction - a computational study",

abstract = "We compare ultrafast electron and X-ray diffraction using quantum molecular dynamics simulations in photoexcited ethylene. The simulations of ethylene are done using the ab-initio multiconfigurational Ehrenfest (AI-MCE) approach, with electronic structure calculations at the SA3-CASSCF(2,2)/cc-ppVDZ level. The diffraction signal is calculated using the independent atom model. We find that the electron diffraction is more sensitive the dynamics of the hydrogen atoms in the molecule.",

keywords = "Quantum molecular dynamics, Ultrafast electron diffraction, Ultrafast X-ray scattering, Ethylene, Photochemistry, PHOTOCHEMICAL DYNAMICS, MOLECULAR-DYNAMICS, SCATTERING, PHOTODISSOCIATION, LASER, 1,3-CYCLOHEXADIENE, CHEMISTRY, ETHYLENE, QUANTUM, STATES",

author = "Minas Stefanou and Kenichiro Saita and Shalashilin, {Dmitrii V.} and Adam Kirrander",

year = "2017",

month = sep,

day = "1",

doi = "10.1016/j.cplett.2017.03.007",

language = "English",

volume = "683",

pages = "300--305",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

TY - JOUR

T1 - Comparison of ultrafast electron and X-ray diffraction - a computational study

AU - Stefanou, Minas

AU - Saita, Kenichiro

AU - Shalashilin, Dmitrii V.

AU - Kirrander, Adam

PY - 2017/9/1

Y1 - 2017/9/1

N2 - We compare ultrafast electron and X-ray diffraction using quantum molecular dynamics simulations in photoexcited ethylene. The simulations of ethylene are done using the ab-initio multiconfigurational Ehrenfest (AI-MCE) approach, with electronic structure calculations at the SA3-CASSCF(2,2)/cc-ppVDZ level. The diffraction signal is calculated using the independent atom model. We find that the electron diffraction is more sensitive the dynamics of the hydrogen atoms in the molecule.

AB - We compare ultrafast electron and X-ray diffraction using quantum molecular dynamics simulations in photoexcited ethylene. The simulations of ethylene are done using the ab-initio multiconfigurational Ehrenfest (AI-MCE) approach, with electronic structure calculations at the SA3-CASSCF(2,2)/cc-ppVDZ level. The diffraction signal is calculated using the independent atom model. We find that the electron diffraction is more sensitive the dynamics of the hydrogen atoms in the molecule.

KW - Quantum molecular dynamics

KW - Ultrafast electron diffraction

KW - Ultrafast X-ray scattering

KW - Ethylene

KW - Photochemistry

KW - PHOTOCHEMICAL DYNAMICS

KW - MOLECULAR-DYNAMICS

KW - SCATTERING

KW - PHOTODISSOCIATION

KW - LASER

KW - 1,3-CYCLOHEXADIENE

KW - CHEMISTRY

KW - ETHYLENE

KW - QUANTUM

KW - STATES

U2 - 10.1016/j.cplett.2017.03.007

DO - 10.1016/j.cplett.2017.03.007

M3 - Article

SN - 0009-2614

VL - 683

SP - 300

EP - 305

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Comparison of ultrafast electron and X-ray diffraction - a computational study

Abstract / Description of output

Keywords / Materials (for Non-textual outputs)

Access to Document

Fingerprint

Cite this