Can theory quantitatively model stratospheric photolysis? Ab initio estimate of absolute absorption cross sections of ClOOCl

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023296" target="_blank" >RIV/60461373:22340/10:00023296 - isvavai.cz</a>

Result on the web

—

DOI - Digital Object Identifier

—

Result language

angličtina

Original language name

Can theory quantitatively model stratospheric photolysis? Ab initio estimate of absolute absorption cross sections of ClOOCl

Original language description

We have calculated the absorption spectrum of dichlorine peroxide [ClOOCl] in the spectral range 250-400 nm. We have employed five different approaches to quantitatively model the absorption cross section (empirical broadening scheme, linearized harmonicreflection principle and full reflection principle with ground state density calculated using harmonic approximation, classical molecular dynamics, and path-integral molecular dynamics). We have also tested various single and multireference methods. Wefound that (i) the excitation characteristics of ClOOCl are sensitive on molecular geometries and therefore the ground state density has to be properly sampled and that (ii) single-reference methods tend to overestimate the absorption cross section and lead to a blueshift in the absorption maximum. The absorption spectrum calculated at the CASPT2 level with complete active space-configuration interaction (CAS-SCF) transition dipole moment with the ground state sampled via path-integral m

Czech name

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

—

Project

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

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year

2010

Confidentiality

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

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

—

Volume of the periodical

133

Issue of the periodical within the volume

17

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

—

UT code for WoS article

000283936200030

EID of the result in the Scopus database

—