Calculations of Structures and Energetics of Organic Ions Relevant to Gas Phase Ion Chemistry

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F22%3A10457059" target="_blank" >RIV/00216208:11320/22:10457059 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.mff.cuni.cz/veda/konference/wds/proc/pdf22/WDS22_22_f2_OmezzineGnioua.pdf" target="_blank" >https://www.mff.cuni.cz/veda/konference/wds/proc/pdf22/WDS22_22_f2_OmezzineGnioua.pdf</a>

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Calculations of Structures and Energetics of Organic Ions Relevant to Gas Phase Ion Chemistry

Popis výsledku v původním jazyce

Quantum chemistry calculations were performed using the ORCA software to understand the structures and energetics of organic ions relevant to gas phase ion chemistry. Molecular geometries of a range of neutral volatile organic compound molecules and ions resulting from protonation, the addition of H3O+ and the addition of NH4+ were optimized using the B3LYP hybrid density functional theory, DFT, method. Then the total energies and the normal mode vibrational frequencies were determined and the total enthalpies of the neutral molecules and ions were thus calculated for the standard temperature and pressure. The calculations were performed for several feasible structures of each of the ions. It was found that the binding energies of H3O+ and NH4+ to molecules correlate with their proton affinities.

Název v anglickém jazyce

Calculations of Structures and Energetics of Organic Ions Relevant to Gas Phase Ion Chemistry

Popis výsledku anglicky

Quantum chemistry calculations were performed using the ORCA software to understand the structures and energetics of organic ions relevant to gas phase ion chemistry. Molecular geometries of a range of neutral volatile organic compound molecules and ions resulting from protonation, the addition of H3O+ and the addition of NH4+ were optimized using the B3LYP hybrid density functional theory, DFT, method. Then the total energies and the normal mode vibrational frequencies were determined and the total enthalpies of the neutral molecules and ions were thus calculated for the standard temperature and pressure. The calculations were performed for several feasible structures of each of the ions. It was found that the binding energies of H3O+ and NH4+ to molecules correlate with their proton affinities.

Druh

D - Stať ve sborníku

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název statě ve sborníku

WDS&apos;22 Proceedings of Contributed Papers — Physics

ISBN

978-80-7378-477-5

ISSN

—

e-ISSN

—

Počet stran výsledku

11

Strana od-do

151-161

Název nakladatele

Matfyzpress

Místo vydání

Praha

Místo konání akce

Praha

Datum konání akce

7. 6. 2022

Typ akce podle státní příslušnosti

EUR - Evropská akce

Kód UT WoS článku

—