Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes: A Conceptual Extension of Cremer–Pople Puckering Coordinates

2020 ◽  
Vol 16 (5) ◽  
pp. 3162-3193
Author(s):  
Wenli Zou ◽  
Yunwen Tao ◽  
Elfi Kraka
Keyword(s):  
Curvilinear Coordinates ◽  
Vibrational Modes ◽  
Normal Vibrational Modes

Temperature dependence of the normal vibrational modes of hcp Zr

1978 ◽  
Vol 18 (6) ◽  
pp. 2632-2642 ◽  
Author(s):  
C. Stassis ◽  
J. Zarestky ◽  
D. Arch ◽  
O. D. McMasters ◽  
B. N. Harmon
Keyword(s):  
Temperature Dependence ◽  
Vibrational Modes ◽  
Normal Vibrational Modes

Vibrational Total Energy Distributions in Terms of Symmetry Coordinates, Forces and Momenta

1980 ◽  
Vol 35 (4) ◽  
pp. 464-465
Author(s):  
Alain J. P. Alix ◽  
Erling Rytter
Keyword(s):  
Total Energy ◽  
Polyatomic Molecules ◽  
Vibrational Modes ◽  
Energy Distributions ◽  
Symmetry Coordinates ◽  
Generalized Symmetry ◽  
Normal Vibrational Modes

Abstract The fundamental definitions of the Total Energy and of the Vibrational Total Energy Distributions are presented in details in terms of either symmetry coordinates, or generalised symmetry forces, or generalized symmetry coordinates. This, give now a uniform tool for physicists and chemists in the field of characterisation of the normal vibrational modes of polyatomic molecules.

Energy distributions of neutrons scattered from solid C60 by the beryllium detector method

1995 ◽  
Vol 73 (11-12) ◽  
pp. 763-771 ◽  
Author(s):  
J.R. D. Copley ◽  
D. A. Neumann ◽  
W. A. Kamitakahara
Keyword(s):  
Energy Range ◽  
First Principles ◽  
Spectroscopic Data ◽  
Vibrational Modes ◽  
First Principles Calculations ◽  
Energy Distributions ◽  
Gaussian Functions ◽  
Detector Method ◽  
Normal Vibrational Modes ◽  
Rich Spectrum

We measured the energy distribution of neutrons scattered from polycrystalline C60, using a high-resolution filter-analyzer spectrometer. In the energy range 30–90 meV (242–726 cm−1) we observed a rich spectrum that we fitted to a sum of 15 Gaussian functions, each of which is assigned to one or a set of several degenerate normal vibrational modes of the C60 molecule. We also observed two broad features in the energy range from 90–130 meV (726–1049 cm−1). Our results are generally in excellent agreement with published spectroscopic data. Detailed comparisons with the results of several first-principles calculations suggest that present-day theories can predict the internal vibrational frequencies of C60 rather well, at least in the 30–90 meV range of energies.

Normal vibrational modes in benzil crystals

2002 ◽  
Vol 44 (2) ◽  
pp. 373-378 ◽  
Author(s):  
M. A. Ivanov ◽  
V. A. Kimasov ◽  
Yu. F. Markov
Keyword(s):  
Vibrational Modes ◽  
Normal Vibrational Modes

Electronic Potentials of Normal Vibrational Modes in SbSI Crystals

2002 ◽  
Vol 274 (1) ◽  
pp. 1-15 ◽  
Author(s):  
A. Audzijonis ◽  
L. Žigas ◽  
J. Narušis ◽  
R. Žaltauskas ◽  
L. Audzijonienė
Keyword(s):  
Vibrational Modes ◽  
Normal Vibrational Modes

Investigation of anharmonicity of normal vibrational modes in [Sb2S3]2cluster

2004 ◽  
Vol 44 (6) ◽  
pp. 447-450
Author(s):  
Algirdas Audzijonis ◽  
Leonardas Žigas ◽  
Jurgis Narušis ◽  
N. Mykolaitienė ◽  
Donatas Balnionis ◽  
...  
Keyword(s):  
Vibrational Modes ◽  
Normal Vibrational Modes
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