Noble gas matrix effects on the equilibrium and transition structures of noble gas molecules: A theoretical study

2012 ◽  
Vol 993 ◽  
pp. 118-124 ◽  
Author(s):  
Guoqun Liu ◽  
Yanli Zhang ◽  
Zhixin Wang ◽  
Yanzhi Wang ◽  
Xianxi Zhang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Matrix Effects ◽  
Noble Gas ◽  
Transition Structures ◽  
Gas Molecules

A theoretical study of stabilities, reactivities and bonding properties of XKrOH (X = F, Cl, Br and I) as potential new krypton compounds using coupled cluster, MP2 and DFT calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (88) ◽  
pp. 47540-47548 ◽  
Author(s):  
Hossein Tavakol ◽  
Fahimeh Hassani ◽  
Akram Mollaei-Renani
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Noble Gas ◽  
Coupled Cluster ◽  
Bonding Properties ◽  
Gas Molecules

DFT and Ab initio calculations were employed to disclose the conceivable existence of new noble gas molecules, XKrOH.

Theoretical prediction of new noble-gas molecules FNgBNR (Ng = Ar, Kr, and Xe; R = H, CH3, CCH, CHCH2, F, and OH)

2013 ◽  
Vol 15 (24) ◽  
pp. 9701 ◽  
Author(s):  
Jien-Lian Chen ◽  
Chang-Yu Yang ◽  
Hsiao-Jing Lin ◽  
Wei-Ping Hu
Keyword(s):  
Theoretical Prediction ◽  
Noble Gas ◽  
Gas Molecules

A Theoretical Study of H2S Toxic Gas Adsorption on Pristine and Doped Monolayer (AlN)21 Using Density Functional Theory

2020 ◽  
Vol 12 (02) ◽  
pp. 99-111
Author(s):  
Jamal A. Shlaka ◽  
◽  
Abbas H. Abo Nasria
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Gas Adsorption ◽  
Aluminium Nitride ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Gas Molecules ◽  
Toxic Gas ◽  
Center Ring

Been studying the interactions between graphene - like aluminium nitride P(AlN)21 nano ribbons doped and defect (AlN)21Sheet, Molecules and small toxic gas molecules ( H2S), were built for two different adsorption sites on graphene like aluminium nitride P(AlN)21. this was done by employing B3LYP density functional theory (DFT) with 6-31G*(d,p) using Gaussian 09 program, Gaussian viw5.0 package of programs and Nanotube Modeller program 2018. the adsorptions of H2S on P(AlN)21, (C) atoms-doped P(AL-N)20 sheet, D-P(AL-N)20 and D-(C)atoms-doped P(AL-N)19 (on atom) with (Ead) (-0.468eV),(-0.473 eV), (-0.457 eV), (-0.4478 eV) and (-0.454 eV), respectively, (Ead) of H2S on the center ring of the P(AL-N)21, (C) atoms-doped P(AL-N)20 sheet, D-P(AL-N)20 and D-(C,B)atoms-doped P(AL-N)19 sheet are (-0.280 eV),(-0.465 eV), (-0.405 eV), (-0.468 eV) and -0.282 eV), respectively, are weak physisorption . However, the adsorptions of H2S, on the ((AlN)20 -B and D- (AlN)19 -B), (on atom N and center ring the sheet) are a strong chemisorption because of the (Ead) larger than -0.5 eV, due to the strong interaction, the ((AlN)20-B and D-(AlN)19-B), could catalyst or activate, through the results that we obtained, which are the improvement of the sheet P(AlN)21 by doping and per forming a defect in, it that can be used to design sensors. DOI: http://dx.doi.org/10.31257/2018/JKP/2020/120210

scholarly journals Emission of Noble Gases Binary Mixtures under Excitation by the Products of the 6Li (n, α)3 H Nuclear Reaction

2020 ◽  
Vol 2020 ◽  
pp. 1-7
Author(s):  
Kuanysh Samarkhanov ◽  
Mendykhan Khasenov ◽  
Erlan Batyrbekov ◽  
Inesh Kenzhina ◽  
Yerzhan Sapatayev ◽  
...  
Keyword(s):  
Nuclear Reaction ◽  
Nuclear Energy ◽  
Alkali Metals ◽  
Nuclear Reactor ◽  
Noble Gases ◽  
Noble Gas ◽  
Direct Conversion ◽  
Reaction Products ◽  
Gas Molecules ◽  
Sodium And Potassium

The luminescence of Kr-Xe, Ar-Kr, and Ar-Xe mixtures was studied in the spectral range 300–970 nm when excited by 6Li (n, α)3 H nuclear reaction products in the core of a nuclear reactor. Lithium was deposited on walls of experimental cell in the form of a capillary-porous structure, which made it possible to measure up to a temperature of 730 K. The temperature dependence of the radiation intensity of noble gas atoms, alkali metals, and heteronuclear ionic noble gas molecules was studied. Also, as in the case of single-component gases, the appearance of lithium lines and impurities of sodium and potassium is associated with vaporization during the release of nuclear reaction products from the lithium layer. The excitation of lithium atoms occurs mainly as a result of the Penning process of lithium atoms on noble gas atoms in the 1s states and subsequent ion-molecular reactions. Simultaneous radiation at transitions of atoms of noble gases and lithium, heteronuclear ion molecules of noble gases allows us to increase the efficiency of direct conversion of nuclear energy into light.

Radiation-induced chemistry in the C2H2–H2O system at cryogenic temperatures: a matrix isolation study

2019 ◽  
Author(s):  
Pavel V Zasimov ◽  
Sergey V Ryazantsev ◽  
Daniil A Tyurin ◽  
Vladimir I Feldman
Keyword(s):  
Molecular Level ◽  
Matrix Effects ◽  
Noble Gas ◽  
Matrix Isolation ◽  
Isolation Technique ◽  
X Ray ◽  
Mechanistic Insight ◽  
Radiation Induced ◽  
Temperature Radiation ◽  
Reaction Routes

Abstract Investigations of the low-temperature radiation-induced transformations in the C2H2–H2O system are relevant to the chemistry occurring in interstellar and cometary ices. In this work we applied a matrix isolation technique to study the radiation-driven evolution of this system at molecular level in order to get new mechanistic insight. The 1:1 C2H2∙∙∙H2O complexes were prepared in various solid noble-gas matrices (Ar, Kr, Xe) and these icy matrices were subjected to X-ray irradiation at 5 K. Decomposition of initial complex and formation of products were monitored by FTIR spectroscopy. It was found that complexation with H2O resulted in significant enhancement of the radiolytic decay of C2H2 molecules and provided new channels for its radiation-induced transformations. Ketene (both isolated H2CCO and in the form of H2CCO–H2 pair), ketenyl radical (HCCO), carbon monoxide (CO) and methane (CH4) were observed as main products of the C2H2∙∙∙H2O radiolysis. In addition, vinyl alcohol (CH2CHOH) was detected in an Ar matrix. The mechanistic interpretation (reaction routes leading to formation of these products) is discussed on the basis of consideration of kinetic dependencies and matrix effects. Conversion of C2H2∙∙∙H2O to CH4 is a prominent example of water-mediated cleavage of the C≡C triple bond, which may occur under prolonged irradiation in rigid media. Possible astrochemical implications of the obtained results are highlighted.

scholarly journals Formation of Potential Interstellar Noble Gas Molecules in Gas and Adsorbed Phases

ACS Omega ◽  
2016 ◽  
Vol 1 (5) ◽  
pp. 765-772 ◽  
Author(s):  
Gerald T. Filipek ◽  
Ryan C. Fortenberry
Keyword(s):  
Noble Gas ◽  
Gas Molecules
Sign in / Sign up

Export Citation Format

Share Document