Spectroscopic signature of chemical bond dissociation revealed by calculated core-electron spectra

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F19%3A00519632" target="_blank" >RIV/68378271:_____/19:00519632 - isvavai.cz</a>

Alternative codes found

RIV/61389021:_____/19:00579823

Result on the web

<a href="https://doi.org/10.1021/acs.jpclett.9b02370" target="_blank" >https://doi.org/10.1021/acs.jpclett.9b02370</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpclett.9b02370" target="_blank" >10.1021/acs.jpclett.9b02370</a>

Result language

angličtina

Original language name

Spectroscopic signature of chemical bond dissociation revealed by calculated core-electron spectra

Original language description

The advent of ultrashort soft X-ray pulse sources permits the use of established gas-phase spectroscopy methods to investigate ultrafast photochemistry in isolated molecules with element and site specificity. In the present study, we simulate excited-state wavepacket dynamics of a prototypical process, the ultrafast photodissociation of methyl iodide. Using the simulation, we calculate time-dependent excited-state carbon edge photoelectron and Auger electron spectra. We observe distinct signatures in both types of spectra and show their direct connection to C−I bond dissociation and charge rearrangement processes in the molecule. We demonstrate at the CH3I molecule that the observed signatures allow us to map the time-dependent dynamics of ultrafast photoinduced bond breaking with unprecedented detail.n

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10306 - Optics (including laser optics and quantum optics)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2019

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry Letters

ISSN

1948-7185

e-ISSN

—

Volume of the periodical

10

Issue of the periodical within the volume

21

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

6536-6544

UT code for WoS article

000495805100016

EID of the result in the Scopus database

2-s2.0-85073822577