scholarly journals The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals

2020 ◽  
Vol 124 (14) ◽  
pp. 2897-2906
Author(s):  
Honghui Shang ◽  
Jinlong Yang
Keyword(s):  
Vibrational Frequency ◽  
Moving Grid ◽  
Harmonic Vibrational Frequency

An Evaluation of Harmonic Vibrational Frequency Scale Factors

2007 ◽  
Vol 111 (45) ◽  
pp. 11683-11700 ◽  
Author(s):  
Jeffrey P. Merrick ◽  
Damian Moran ◽  
Leo Radom
Keyword(s):  
Vibrational Frequency ◽  
Frequency Scale ◽  
Scale Factors ◽  
Harmonic Vibrational Frequency

Harmonic vibrational frequency scaling factors for the new NDDO Hamiltonians: RM1 and PM6

2007 ◽  
Vol 105 (19-22) ◽  
pp. 2597-2605 ◽  
Author(s):  
Z. A. Fekete ◽  
E. A. Hoffmann ◽  
T. Körtvélyesi ◽  
B. Penke
Keyword(s):  
Vibrational Frequency ◽  
Frequency Scaling ◽  
Scaling Factors ◽  
Harmonic Vibrational Frequency

scholarly journals On the relationship between spectroscopic constants of diatomic molecules: a machine learning approach

RSC Advances ◽  
2021 ◽  
Vol 11 (24) ◽  
pp. 14552-14561
Author(s):  
Xiangyue Liu ◽  
Gerard Meijer ◽  
Jesús Pérez-Ríos
Keyword(s):  
Machine Learning ◽  
Binding Energy ◽  
Vibrational Frequency ◽  
Diatomic Molecules ◽  
Spectroscopic Constants ◽  
Learning Approach ◽  
Equilibrium Distance ◽  
Machine Learning Approach ◽  
Harmonic Vibrational Frequency ◽  
The Relationship

Through a machine learning approach, we show that the equilibrium distance, harmonic vibrational frequency and the binding energy of diatomic molecules are universally related, independently of the nature of the bond of a molecule.

scholarly journals Hydrogen Bonds: Raman Spectroscopic Study

2021 ◽  
Vol 22 (10) ◽  
pp. 5380
Author(s):  
Boris A. Kolesov
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Spectroscopic Study ◽  
Raman Spectra ◽  
Temperature Region ◽  
Vibrational Frequency ◽  
Chemical Compounds ◽  
Raman Spectroscopic ◽  
Raman Spectroscopic Study ◽  
Proton Dynamics

The work outlines general ideas on how the frequency and the intensity of proton vibrations of X–H×××Y hydrogen bonding are formed as the bond evolves from weak to maximally strong bonding. For this purpose, the Raman spectra of different chemical compounds with moderate, strong, and extremely strong hydrogen bonds were obtained in the temperature region of 5 K–300 K. The dependence of the proton vibrational frequency is schematically presented as a function of the rigidity of O-H×××O bonding. The problems of proton dynamics on tautomeric O–H···O bonds are considered. A brief description of the N–H···O and C–H···Y hydrogen bonds is given.

scholarly journals Validation of the integral model for the pyrolysis of charring materials with a moving grid

2004 ◽  
Vol 168 (1-2) ◽  
pp. 471-479 ◽  
Author(s):  
E. Theuns ◽  
J. Vierendeels ◽  
P. Vandevelde
Keyword(s):  
Integral Model ◽  
Moving Grid

Solving moving boundary problems with an adaptive moving grid method

1998 ◽  
Vol 53 (19) ◽  
pp. 3393-3411 ◽  
Author(s):  
Jörg Frauhammer ◽  
Harald Klein ◽  
Gerhart Eigenberger ◽  
Ulrich Nowak
Keyword(s):  
Moving Boundary ◽  
Grid Method ◽  
Moving Boundary Problems ◽  
Moving Grid ◽  
Boundary Problems
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