Weakly Bound Complexes of N2O:  An ab Initio Theoretical Analysis Toward the Design of N2O Receptors

2007 ◽  
Vol 111 (11) ◽  
pp. 2077-2083 ◽  
Author(s):  
Mohammad Solimannejad ◽  
Ibon Alkorta ◽  
Jose Elguero
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio ◽  
Weakly Bound ◽  
Weakly Bound Complexes

scholarly journals Conformational study on the structures and energies of the weakly bound complexes of AlCl3 with diatomic molecules

2007 ◽  
Vol 5 (4) ◽  
pp. 1007-1018 ◽  
Author(s):  
Issac Jimenez-Fabian ◽  
Abraham Jalbout ◽  
Abderahim Boutalib
Keyword(s):  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Conformational Study ◽  
Weakly Bound ◽  
Hydrogen Halides ◽  
Strength Of Interaction ◽  
Weakly Bound Complexes ◽  
Aluminium Trichloride ◽  
High Level

AbstractIn this work we present the results of high level ab initio calculations on weakly bound complexes of aluminium trichloride and hydrogen halides, HX, halogens, X2 and diatomic interhalogens, XY (where X, Y = F, Cl, Br). Based upon these calculations we have predicted that all structures in the staggered conformation (except for Cl3AlFH and Cl3AlClH) are stable minima while those in the eclipsed configurations are transition state structures. In the XH complexes the strength of interaction with the Cl3Al group is FH > ClH > BrH. In the case of X2 species it is Br2 > F2 > Cl2, and finally in the XY (YX) group it is: FBr > ClBr > FCl > BrCl > BrF > ClF.

scholarly journals Vibrational nonlinear optical properties of spatially confined weakly bound complexes

2017 ◽  
Vol 19 (35) ◽  
pp. 24276-24283 ◽  
Author(s):  
Robert Zaleśny ◽  
Marta Chołuj ◽  
Justyna Kozłowska ◽  
Wojciech Bartkowiak ◽  
Josep M. Luis
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Weakly Bound ◽  
Spatial Confinement ◽  
Weakly Bound Complexes ◽  
High Level

Vibrational nonlinear optical properties of weakly bound complexes are less susceptible to spatial confinement than their electronic counterparts – a novel inference from high-levelab initiocomputations.

A theoretical analysis of the weakly bound complexes HM ··· HXY (M=O and S; XY=CN and NC): comparison with H2M ··· HXY complexes

2010 ◽  
Vol 108 (12) ◽  
pp. 1655-1664 ◽  
Author(s):  
Bo Jing ◽  
Qingzhong Li ◽  
Baoan Gong ◽  
Jianbo Cheng ◽  
Wenzuo Li ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Weakly Bound ◽  
Weakly Bound Complexes

scholarly journals Phonons in Short-Period GaN/AlN Superlattices: Group-Theoretical Analysis, Ab initio Calculations, and Raman Spectra

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 286
Author(s):  
Valery Davydov ◽  
Evgenii Roginskii ◽  
Yuri Kitaev ◽  
Alexander Smirnov ◽  
Ilya Eliseyev ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Density Functional ◽  
Structural Characteristics ◽  
Vibrational Modes ◽  
Phonon Modes ◽  
Short Period ◽  
Group Theoretical Analysis

We report the results of experimental and theoretical studies of phonon modes in GaN/AlN superlattices (SLs) with a period of several atomic layers, grown by submonolayer digital plasma-assisted molecular-beam epitaxy, which have a great potential for use in quantum and stress engineering. Using detailed group-theoretical analysis, the genesis of the SL vibrational modes from the modes of bulk AlN and GaN crystals is established. Ab initio calculations in the framework of the density functional theory, aimed at studying the phonon states, are performed for SLs with both equal and unequal layer thicknesses. The frequencies of the vibrational modes are calculated, and atomic displacement patterns are obtained. Raman spectra are calculated and compared with the experimental ones. The results of the ab initio calculations are in good agreement with the experimental Raman spectra and the results of the group-theoretical analysis. As a result of comprehensive studies, the correlations between the parameters of acoustic and optical phonons and the structure of SLs are obtained. This opens up new possibilities for the analysis of the structural characteristics of short-period GaN/AlN SLs using Raman spectroscopy. The results obtained can be used to optimize the growth technologies aimed to form structurally perfect short-period GaN/AlN SLs.

Theoretical analysis of means of preventing Si–C bond cleavage during polycondensation of organosilanes to organosilicas

2021 ◽  
Author(s):  
Soichi Shirai ◽  
Shinji Inagaki
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Bond Cleavage ◽  
Model Compounds ◽  
Analysis Of Means

Practical strategies for suppressing Si–C cleavage during the polycondensation of organosilanes were presented based on ab initio quantum chemical calculations of model compounds.

scholarly journals Modelling excited states of weakly bound complexes with density functional theory

2014 ◽  
Vol 16 (28) ◽  
pp. 14455-14462 ◽  
Author(s):  
Edward A. Briggs ◽  
Nicholas A. Besley
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Rydberg State ◽  
Dispersion Correction ◽  
Weakly Bound ◽  
Functional Theory ◽  
Weakly Bound Complexes

Different dispersion correction parameters are required to describe the interaction when the molecule is in an excited Rydberg state.

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