An analysis of stationary points on the (HF)(n) potential surfaces (n ≤ 6) predicted by the diatomics-in-ionic-systems model
Тип публикации: Journal Article
Дата публикации: 2000-02-01
SJR: —
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ISSN: 01661280
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Краткое описание
Abstract The lowest energy stationary points on the potential energy surfaces of the hydrogen fluoride clusters (HF) n (4≤ n ≤6) predicted by the semiempirical diatomics-in-ionic-systems (DIIS) approach are verified by using ab initio MP2/aug-cc-pVDZ, MP2/6-311+G ∗∗ and hybrid B3LYP/6-311+G ∗∗ calculations. The results are also compared with the predictions of the polarizable mechanics model [Hodges et al., J. Phys. Chem. A, 102 (1998) 2455]. It is concluded that the DIIS scheme which is an inexpensive tool to scan large areas of potential energy surfaces may serve as a guide for the search of global and local minima points, with a reliability competitive to other approaches in the theory of intermolecular interactions.
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Moskovsky A. et al. An analysis of stationary points on the (HF)(n) potential surfaces (n ≤ 6) predicted by the diatomics-in-ionic-systems model // Journal of Molecular Structure THEOCHEM. 2000. Vol. 498. No. 1-3. pp. 47-60.
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Grigorenko B., Moskovsky A., Nemukhin A. An analysis of stationary points on the (HF)(n) potential surfaces (n ≤ 6) predicted by the diatomics-in-ionic-systems model // Journal of Molecular Structure THEOCHEM. 2000. Vol. 498. No. 1-3. pp. 47-60.
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TY - JOUR
DO - 10.1016/S0166-1280(99)00211-0
UR - https://linkinghub.elsevier.com/retrieve/pii/S0166128099002110
TI - An analysis of stationary points on the (HF)(n) potential surfaces (n ≤ 6) predicted by the diatomics-in-ionic-systems model
T2 - Journal of Molecular Structure THEOCHEM
AU - Grigorenko, Bella
AU - Moskovsky, A.A.
AU - Nemukhin, Alexander
PY - 2000
DA - 2000/02/01
PB - Elsevier
SP - 47-60
IS - 1-3
VL - 498
SN - 0166-1280
ER -
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@article{2000_Moskovsky,
author = {Bella Grigorenko and A.A. Moskovsky and Alexander Nemukhin},
title = {An analysis of stationary points on the (HF)(n) potential surfaces (n ≤ 6) predicted by the diatomics-in-ionic-systems model},
journal = {Journal of Molecular Structure THEOCHEM},
year = {2000},
volume = {498},
publisher = {Elsevier},
month = {feb},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0166128099002110},
number = {1-3},
pages = {47--60},
doi = {10.1016/S0166-1280(99)00211-0}
}
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Moskovsky, A.A., et al. “An analysis of stationary points on the (HF)(n) potential surfaces (n ≤ 6) predicted by the diatomics-in-ionic-systems model.” Journal of Molecular Structure THEOCHEM, vol. 498, no. 1-3, Feb. 2000, pp. 47-60. https://linkinghub.elsevier.com/retrieve/pii/S0166128099002110.