Some aspects of scaling the molecular quantum mechanical force field
Vladimir I Pupyshev
1
,
Nikolai F. Stepanov
1
,
Sergei V Krasnoshchiokov
1
,
George R. De Maré
2
,
Yurii N. Panchenko
3
Publication type: Journal Article
Publication date: 1996-02-01
scimago Q2
wos Q2
SJR: 0.628
CiteScore: 8.0
Impact factor: 4.7
ISSN: 00222860, 18728014
Organic Chemistry
Inorganic Chemistry
Spectroscopy
Analytical Chemistry
Abstract
Abstract Some aspects of the scaling method for empirical correction of theoretical quantum mechanical molecular force fields are considered. These are: (i) simultaneous scaling of the kinematic coefficient matrix and the force constant matrix, (ii) dependence of the force field, vibrational frequencies and modes on the scale factor matrix and (iii) the upper and lower estimations of derivatives of the frequencies with respect to scale factors. The conclusion is drawn that the advantages of the scaling procedure are most pronounced when it is applied to a quantum mechanical force field calculated at a level near the Hartree-Fock limit.
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GOST
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Pupyshev V. I. et al. Some aspects of scaling the molecular quantum mechanical force field // Journal of Molecular Structure. 1996. Vol. 376. No. 1-3. pp. 363-368.
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Pupyshev V. I., Stepanov N. F., Krasnoshchiokov S. V., De Maré G. R., Panchenko Y. N. Some aspects of scaling the molecular quantum mechanical force field // Journal of Molecular Structure. 1996. Vol. 376. No. 1-3. pp. 363-368.
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RIS
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TY - JOUR
DO - 10.1016/0022-2860(95)09076-2
UR - https://linkinghub.elsevier.com/retrieve/pii/0022286095090762
TI - Some aspects of scaling the molecular quantum mechanical force field
T2 - Journal of Molecular Structure
AU - Pupyshev, Vladimir I
AU - Stepanov, Nikolai F.
AU - Krasnoshchiokov, Sergei V
AU - De Maré, George R.
AU - Panchenko, Yurii N.
PY - 1996
DA - 1996/02/01
PB - Elsevier
SP - 363-368
IS - 1-3
VL - 376
SN - 0022-2860
SN - 1872-8014
ER -
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BibTex (up to 50 authors)
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@article{1996_Pupyshev,
author = {Vladimir I Pupyshev and Nikolai F. Stepanov and Sergei V Krasnoshchiokov and George R. De Maré and Yurii N. Panchenko},
title = {Some aspects of scaling the molecular quantum mechanical force field},
journal = {Journal of Molecular Structure},
year = {1996},
volume = {376},
publisher = {Elsevier},
month = {feb},
url = {https://linkinghub.elsevier.com/retrieve/pii/0022286095090762},
number = {1-3},
pages = {363--368},
doi = {10.1016/0022-2860(95)09076-2}
}
Cite this
MLA
Copy
Pupyshev, Vladimir I., et al. “Some aspects of scaling the molecular quantum mechanical force field.” Journal of Molecular Structure, vol. 376, no. 1-3, Feb. 1996, pp. 363-368. https://linkinghub.elsevier.com/retrieve/pii/0022286095090762.
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