Open Access
New implementation of the first-order perturbation theory for calculation of interatomic vibrational amplitudes and corrections in gas electron diffraction
Тип публикации: Journal Article
Дата публикации: 2015-09-21
SJR: 0.187
CiteScore: 1.3
Impact factor: —
ISSN: 17426588, 17426596
General Physics and Astronomy
Краткое описание
The problem of computation of vibrational molecular parameters in models of gas electron diffraction is discussed. Some peculiarities of the standard for these purposes Shrink program are analysed. An alternative code has been written to implement the well established Sipachev's first-order perturbation theory. It has been used for calculation of vibrational parameters of several molecules. Comparison of obtained results shows that the new program outperforms the available program Shrink in many aspects.
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Vishnevskiy Y. V., Zhabanov Yu. A. New implementation of the first-order perturbation theory for calculation of interatomic vibrational amplitudes and corrections in gas electron diffraction // Journal of Physics: Conference Series. 2015. Vol. 633. p. 12076.
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Vishnevskiy Y. V., Zhabanov Yu. A. New implementation of the first-order perturbation theory for calculation of interatomic vibrational amplitudes and corrections in gas electron diffraction // Journal of Physics: Conference Series. 2015. Vol. 633. p. 12076.
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TY - JOUR
DO - 10.1088/1742-6596/633/1/012076
UR - https://doi.org/10.1088/1742-6596/633/1/012076
TI - New implementation of the first-order perturbation theory for calculation of interatomic vibrational amplitudes and corrections in gas electron diffraction
T2 - Journal of Physics: Conference Series
AU - Vishnevskiy, Yury V
AU - Zhabanov, Yu A
PY - 2015
DA - 2015/09/21
PB - IOP Publishing
SP - 12076
VL - 633
SN - 1742-6588
SN - 1742-6596
ER -
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@article{2015_Vishnevskiy,
author = {Yury V Vishnevskiy and Yu A Zhabanov},
title = {New implementation of the first-order perturbation theory for calculation of interatomic vibrational amplitudes and corrections in gas electron diffraction},
journal = {Journal of Physics: Conference Series},
year = {2015},
volume = {633},
publisher = {IOP Publishing},
month = {sep},
url = {https://doi.org/10.1088/1742-6596/633/1/012076},
pages = {12076},
doi = {10.1088/1742-6596/633/1/012076}
}
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