Infrared and density functional theory studies of isoprene-water complexes in noble gas matrices

2017 ◽  
Vol 341 ◽  
pp. 27-34 ◽  
Author(s):  
Fumiyuki Ito
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noble Gas ◽  
Functional Theory

scholarly journals Theoretical Prediction on the New Types of Noble Gas Containing Anions OBONgO− and OCNNgO− (Ng=He, Ar, Kr and Xe)

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 5839
Author(s):  
Cheng-Cheng Tsai ◽  
Yu-Wei Lu ◽  
Wei-Ping Hu
Keyword(s):  
Density Functional Theory ◽  
Electron Density Distribution ◽  
Density Functional ◽  
Noble Gas ◽  
Structure Calculation ◽  
Molecular Structures ◽  
Fluoride Ion ◽  
Functional Theory ◽  
Dipole Interactions ◽  
Induced Dipole

The fluorine-less noble gas containing anions OBONgO− and OCNNgO− have been studied by correlated electronic structure calculation and density functional theory. The obtained energetics indicates that for Ng=Kr and Xe, these anions should be kinetically stable at low temperature. The molecular structures and electron density distribution suggests that these anions are stabilized by ion-induced dipole interactions with charges concentrated on the electronegative OBO and OCN groups. The current study shows that in addition to the fluoride ion, polyatomic groups with strong electronic affinities can also form stable noble gas containing anions of the type Y−…NgO.

Noble gas insertion compounds of hydrogenated and lithiated hyperhalogens

2019 ◽  
Vol 21 (36) ◽  
pp. 20156-20165
Author(s):  
Xiao-Ting Chang ◽  
Ying Li ◽  
Jia-Yuan Liu ◽  
Hai-Di Ma ◽  
Di Wu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Noble Gas ◽  
Functional Theory ◽  
Insertion Compounds

Based on density functional theory (DFT) calculations, hydrogenated hyperhalogen HM(BO2)2, lithiated hyperhalogen LiM(BO2)2 (M = Cu, Ag, Au), and their compounds with xenon were studied.

scholarly journals Revisiting The Trapping of Noble Gases (He – Kr) By The Triatomic H3+ and Li3+ Species: A Density Functional Reactivity Theory Study

2021 ◽  
Author(s):  
Xin He ◽  
Chunna Guo ◽  
Meng Li ◽  
Shujing Zhong ◽  
Xinjie Wan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noble Gases ◽  
Noble Gas ◽  
Atomic Clusters ◽  
Theoretic Approach ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Molecular Stability ◽  
Information Theoretic Approach

Abstract Small atomic clusters with exotic stability, bonding, aromaticity and reactivity properties can be made use of for various purposes. In this work, we revisit the trapping of noble gas atoms (He – Kr) by the triatomic H3+ and Li3+ species by using some analytical tools from density functional theory, conceptual density functional theory, and the information-theoretic approach. Our results showcase that though similar in geometry, H3+ and Li3+ exhibit markedly different behaviour in bonding, aromaticity, and reactivity properties after the addition of noble gas atoms. Moreover, the exchange-correlation interaction and steric effect are key energy components in stablizing the clusters. This study also finds that the origin of the molecular stability of these species is due to the spatial delocalization of the electron density distribution. Our work provides an additional arsenal towards better understanding of small atomic clusters capturing noble gases.

scholarly journals Ab initio theory of noble gas atoms in bcc transition metals

2018 ◽  
Vol 20 (25) ◽  
pp. 17048-17058 ◽  
Author(s):  
Chao Jiang ◽  
Yongfeng Zhang ◽  
Yipeng Gao ◽  
Jian Gan
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Ab Initio ◽  
Density Functional ◽  
Noble Gas ◽  
Functional Theory ◽  
Ab Initio Theory ◽  
Fundamental Understanding

Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe).

DFT-based force field development for noble gas adsorption in metal organic frameworks

2015 ◽  
Vol 3 (46) ◽  
pp. 23539-23548 ◽  
Author(s):  
Hakan Demir ◽  
Jeffery A. Greathouse ◽  
Chad L. Staiger ◽  
John J. Perry IV ◽  
Mark D. Allendorf ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Gas Adsorption ◽  
Noble Gas ◽  
Metal Organic Frameworks ◽  
Periodic Systems ◽  
Functional Theory ◽  
Field Development ◽  
Force Field Development ◽  
Metal Organic

Density functional theory (DFT) based force fields (FFs) for Ar and Xe adsorption in M-MOF-74 (M = Co, Ni, Zn, Mg), ZIF-8 and HKUST-1 were developed using three DFT functionals (PBE-D2, vdW-DF, vdW-DF2) in periodic systems.

Benchmark of density functional theory methods on the prediction of bond energies and bond distances of noble-gas containing molecules

2011 ◽  
Vol 134 (24) ◽  
pp. 244110 ◽  
Author(s):  
Tai-Yuan Lai ◽  
Chun-Yu Yang ◽  
Hsiao-Jing Lin ◽  
Chang-Yu Yang ◽  
Wei-Ping Hu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Noble Gas ◽  
Bond Energies ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document