Ne3−NH3van der Waals Tetramer:  Rotational Spectra and ab Initio Study of the Microsolvation of NH3with Rare Gas Atoms

2003 ◽  
Vol 125 (47) ◽  
pp. 14631-14641 ◽  
Author(s):  
Jennifer van Wijngaarden ◽  
Wolfgang Jäger
Keyword(s):  
Ab Initio ◽  
Rare Gas ◽  
Ab Initio Study ◽  
Rotational Spectra ◽  
Rare Gas Atoms

A rotational spectroscopic and ab initio study of cis and trans (-)-carveol: Further insights into conformational dynamics in monoterpenes and monoterpenoids

2021 ◽  
Author(s):  
Arsh Singh Hazrah ◽  
Mohamad al-Jabiri ◽  
Raiden Speelman ◽  
Wolfgang Jaeger
Keyword(s):  
Fourier Transform ◽  
Ab Initio ◽  
Conformational Dynamics ◽  
Ab Initio Study ◽  
Chirped Pulse ◽  
Rotational Spectra ◽  
Microwave Spectrometer ◽  
Cis And Trans

Broadband rotational spectra of cis- and trans- (-) carveol were recorded using a chirped pulse Fourier transform microwave spectrometer in the 2-6 GHz region. To aid in spectroscopic assignments a...

Insertion of rare gas atoms into BF3 and AlF3 molecules: An ab initio investigation

2006 ◽  
Vol 125 (23) ◽  
pp. 234106 ◽  
Author(s):  
T. Jayasekharan ◽  
T. K. Ghanty
Keyword(s):  
Ab Initio ◽  
Rare Gas ◽  
Rare Gas Atoms

scholarly journals Interaction of rare-gas-containing molecules with nitrogen: Matrix-isolation and ab initio study of HArF⋯N2, HKrF⋯N2, and HKrCl⋯N2 complexes

2003 ◽  
Vol 118 (24) ◽  
pp. 11120-11128 ◽  
Author(s):  
Antti Lignell ◽  
Leonid Khriachtchev ◽  
Mika Pettersson ◽  
Markku Räsänen
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Rare Gas ◽  
Ab Initio Study

AB INITIO AND DFT STUDY OF NON-COVALENT INTERACTIONS BETWEEN RARE GAS ATOMS AND AROMATIC RINGS

2013 ◽  
Vol 12 (03) ◽  
pp. 1350012 ◽  
Author(s):  
CHENG CHENG ◽  
MIN ZHANG ◽  
LI SHENG
Keyword(s):  
Ab Initio ◽  
Weak Interaction ◽  
Density Functional ◽  
Nbo Analysis ◽  
Basis Sets ◽  
Rare Gas ◽  
Aromatic Rings ◽  
Functional Theory ◽  
Rare Gas Atoms ◽  
Non Covalent Interactions

In this paper, the weak interaction between aromatic rings (ARs) and rare gas (Rg) atoms has been studied using ab initio calculation and density functional theory (DFT). The augmented Dunning basis sets were used, and the convergence test was performed up to aug-cc-pV5Z. Among the computationally feasible methods, ωB97XD performed the best for these non-covalent systems. NBO analysis was performed to investigate the nature of the Rg/AR interactions. In this type of weak interaction, the induced and instantaneous dipole and charge transfer character both contribute to the interaction energies and equilibrium distances.

Ab initio molecular-orbital calculations for dodecahedral water clusters including rare-gas atoms

2003 ◽  
Vol 81 (1-2) ◽  
pp. 33-38 ◽  
Author(s):  
A Hori ◽  
T Hondoh
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Water Clusters ◽  
Chemical Shifts ◽  
Rare Gas ◽  
Molecular Orbital Calculations ◽  
Rare Gas Atoms ◽  
In The Beginning ◽  
Cohesive Energies ◽  
First Time

Dodecahedral water clusters including rare-gas atoms and molecules are considered to play an important role in the beginning of the formation of gas hydrates in solutions. To investigate their stability, ab initio molecular-orbital calculations were performed at the MP2/6-311G(d,p)//HF/6-311G(d,p) level. In He, Ne, Ar, and Kr, the cohesive energies of the 12-hedral water clusters including each rare-gas atom were negative, whereas in Xe they were positive. Neon in the dodecahedral cluster was almost as stable as Ar and Kr in the dodecahedral clusters; the latter two are known as clathrate-forming gases. This suggests the probability of the existence of Ne clathrate hydrate, which is generally considered to be impossible. The chemical shifts of Xe incorporated in polyhedral water clusters were computed for the first time. The computed values qualitatively agree with the experimental results. PACS Nos.: 31.15Ar, 31.15Md, 31.15Ne, 36.40Cg, 36.40Mr

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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