Step Towards Modeling the Atmosphere of Titan: State-Selected Reactions of O+ with Methane

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F16%3A00459443" target="_blank" >RIV/61388955:_____/16:00459443 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s11084-016-9503-4" target="_blank" >http://dx.doi.org/10.1007/s11084-016-9503-4</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s11084-016-9503-4" target="_blank" >10.1007/s11084-016-9503-4</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Step Towards Modeling the Atmosphere of Titan: State-Selected Reactions of O+ with Methane

Popis výsledku v původním jazyce

Methane conversion and in particular the formation of the C-O bond is one of fundamental entries to organic chemistry and it appears to be essential for understanding parts of atmospheric chemistry of Titan, but, in broader terms it might be also relevant for Earth-like exoplanets. Theoretical study of the reactions of methane with atomic oxygen ion in its excited electronic states requires treating simultaneously at least 19 electronic states. Development of a computational strategy that would allow chemically reasonable and computationally feasible treatment of the CH4 (X)/O+ (2D, 2P) system is by far not trivial and it requires careful examination of all the complex features of the corresponding 19 potential energy surfaces. Before entering the discussion of the rich (photo) chemistry, inspection of the long range behavior of the system with focus on electric dipole transition moments is required. Our calculations show nonzero probability for the reactants to decay before entering the multiple avoided crossings region of the [CH4 + O products]+ reaction. For the CH4/O+ (2P) system non-zero transition moment probabilities occur over the entire range of considered C-O distances (up to 15 Å), while for the CH4/O+ (2D) system these probabilities are lower by one order of magnitude and were found only at C-O distances smaller than 6 Å.

Název v anglickém jazyce

Step Towards Modeling the Atmosphere of Titan: State-Selected Reactions of O+ with Methane

Popis výsledku anglicky

Methane conversion and in particular the formation of the C-O bond is one of fundamental entries to organic chemistry and it appears to be essential for understanding parts of atmospheric chemistry of Titan, but, in broader terms it might be also relevant for Earth-like exoplanets. Theoretical study of the reactions of methane with atomic oxygen ion in its excited electronic states requires treating simultaneously at least 19 electronic states. Development of a computational strategy that would allow chemically reasonable and computationally feasible treatment of the CH4 (X)/O+ (2D, 2P) system is by far not trivial and it requires careful examination of all the complex features of the corresponding 19 potential energy surfaces. Before entering the discussion of the rich (photo) chemistry, inspection of the long range behavior of the system with focus on electric dipole transition moments is required. Our calculations show nonzero probability for the reactants to decay before entering the multiple avoided crossings region of the [CH4 + O products]+ reaction. For the CH4/O+ (2P) system non-zero transition moment probabilities occur over the entire range of considered C-O distances (up to 15 Å), while for the CH4/O+ (2D) system these probabilities are lower by one order of magnitude and were found only at C-O distances smaller than 6 Å.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Origins of Life and Evolution of the Biosphere

ISSN

0169-6149

e-ISSN

—

Svazek periodika

46

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

6

Strana od-do

419-424

Kód UT WoS článku

000385182800008

EID výsledku v databázi Scopus

2-s2.0-84962786981