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Prospect of retrieving vibrational wave function by single-object scattering sampling

Cited 2 time in webofscience Cited 2 time in scopus
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Title
Prospect of retrieving vibrational wave function by single-object scattering sampling
Author(s)
Hosung Ki; Kyung Hwan Kim; Kim J.; Lee J.H.; Kim J.; Ihee , Hyot Cherl
Subject
Experimental conditions, ; Femtosecond X-ray pulse, ; Single object, ; Single-molecule studies, ; Three-dimensional structure, ; Transition state, ; Vibrational wave functions, ; X-ray free electron lasers, ; Crystal structure, ; Free electron lasers, ; Molecules, ; Scattering, ; X ray diffraction, ; Wave functions
Publication Date
2013-10
Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.4, no.19, pp.3345 - 3350
Publisher
AMER CHEMICAL SOC
Abstract
The exact shape of wave functions has never been directly measured because an ensemble measurement is often overwhelmed by the contributions of highly populated configurations. In this work, we explore the possibility of directly obtaining vibrational wave functions by single-object scattering sampling (SOSS) using intense, ultrashort X-ray pulses provided by X-ray free electron lasers. Previously, single-molecule diffraction experiments using femtosecond X-ray pulses have been proposed with the prospect of determining three-dimensional structure of macromolecules without the need of single-crystal samples. In contrast to the previous proposals, SOSS is designed for obtaining the structural variations of constantly fluctuating molecules by sampling many single-shot, single-object scattering patterns. From the simulations on iodine molecules adopting various pulse characteristics and molecular parameters, we were able to reconstruct vibrational wave functions of molecular iodine and found that SOSS is feasible under appropriate experimental conditions. © 2013 American Chemical Society.
URI
https://pr.ibs.re.kr/handle/8788114/1232
DOI
10.1021/jz4016298
ISSN
1948-7185
Appears in Collections:
Center for Nanomaterials and Chemical Reactions(나노물질 및 화학반응 연구단) > 1. Journal Papers (저널논문)
Files in This Item:
36_IBS CA1301-1_JPhysical Chemistry Letters_4_01_3345_Prospect of Retrieving Vibrational Wave Function by Single-Object(on-line).pdfDownload

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