scholarly journals Uncertainty Quantification in First-Principles Predictions of Harmonic Vibrational Frequencies of Molecules and Molecular Complexes

2019 ◽  
Vol 123 (7) ◽  
pp. 4072-4084 ◽  
Author(s):  
Holden L. Parks ◽  
Alan. J. H. McGaughey ◽  
Venkatasubramanian Viswanathan
Keyword(s):  
Uncertainty Quantification ◽  
First Principles ◽  
Molecular Complexes ◽  
Vibrational Frequencies

scholarly journals First principles calculations on structure, bonding, and vibrational frequencies of SiP2

2011 ◽  
Vol 135 (12) ◽  
pp. 124508 ◽  
Author(s):  
F. Bachhuber ◽  
J. Rothballer ◽  
F. Pielnhofer ◽  
R. Weihrich
Keyword(s):  
First Principles ◽  
Vibrational Frequencies ◽  
First Principles Calculations

Vibrational Frequencies for Model Silicates: Extensions Beyond Molecular Properties

1990 ◽  
Vol 209 ◽  
Author(s):  
Kim F. Ferris ◽  
Steven M. Risser
Keyword(s):  
Molecular Complexes ◽  
Ceramic Materials ◽  
Vibrational Frequencies ◽  
Molecular Properties ◽  
Model Systems ◽  
Surface Absorption ◽  
Reaction Field ◽  
Silica Surfaces ◽  
Surrounding Matrix ◽  
Structure Calculations

The investigation of surface properties for ceramic materials often focuses on molecular properties, both in terms of model systems and methods. Typically, we use molecular species (i.e. SiO4H4 , H3SiOH) to represent silica surfaces, often resulting in poor prediction of absorption phenomena. Dielectric effects, even when approximated by electrostatic and dipolar interactions, can have significant effects on the charge distribution and surface absorption characteristics of model molecular complexes. In this paper, we report on the effect of the surrounding matrix on the harmonic vibrational frequencies by employing reaction field techniques in electronic structure calculations. Comparisons of molecular-based to reaction field affected properties will be made to illustrate the extensions of the molecular to the extended network domain.

scholarly journals Syngas molecules as probes for defects in 2D hexagonal boron nitride: their adsorption and vibrations

2021 ◽  
Author(s):  
Tao Jiang ◽  
Duy Le ◽  
Takat B. Rawal ◽  
Talat S. Rahman
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Vibrational Frequencies ◽  
First Principles Calculations ◽  
Defect Type

Through insights from first-principles calculations, we predict defect-laden h-BN, particularly with N vacancy, to have good propensity toward CO and CO2 hydrogenation. Vibrational frequencies of CO and CO2 are proposed as identifiers of defect type.

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