A theoretical study of the BO2+ dication

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F09%3A10000045" target="_blank" >RIV/00216208:11310/09:10000045 - isvavai.cz</a>

Alternative codes found

RIV/61388955:_____/09:00326118

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

A theoretical study of the BO2+ dication

Original language description

Potential energy curves for twelve low-lying electronic states of the BO2+ dication have been calculated using internally contracted multireference MRCI, MRCI+Q and ACPF methods and the coupled-cluster RCCSD(T) approach. Spectroscopic constants and transition energies of BO2+ have been determined and the double ionization energy of BO has been estimated. The spin-orbit induced predissociation from the lowest vibrational levels of the electronic ground state of BO2+ has been predicted to be the most efficient decay route of the dication.

Czech name

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Czech description

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Type

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

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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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)

Publication year

2009

Confidentiality

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

Name of the periodical

Chemical physics letters

ISSN

0009-2614

e-ISSN

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Volume of the periodical

471

Issue of the periodical within the volume

4-6

Country of publishing house

GB - UNITED KINGDOM

Number of pages

4

Pages from-to

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UT code for WoS article

000264317100003

EID of the result in the Scopus database

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