Ab initio potential curves of the fragments and diatomics-in-molecules potential energy surfaces for the SHKr complex
Тип публикации: Journal Article
Дата публикации: 1999-02-01
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wos Q2
БС2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
Abstract Potential curves of the SH, KrH and KrS molecules needed for the diatomics-in-molecules (DIM) treatment of the ground and excited states of the SH(X,A)⋯Kr complex have been computed at the SOCI/CASSCF level. The ionic and ion-pair states of these diatomic fragments which play an essential role in the DIM model of intermolecular interactions have been considered as well. The new results for the ion-pair states of SH are compared to the corresponding data for OH. The curves for KrS and XeS [M. Yamanishi, K. Hirao, K. Yamashita, J. Chem. Phys. 108 (1998) 1514] are discussed. The main features of the empirical potential surfaces of the SH⋯Kr complex are reproduced by the DIM technique.
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Nemukhin A. et al. Ab initio potential curves of the fragments and diatomics-in-molecules potential energy surfaces for the SHKr complex // Chemical Physics Letters. 1999. Vol. 301. No. 3-4. pp. 287-296.
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Nemukhin A., Grigorenko B., Granovsky A. Ab initio potential curves of the fragments and diatomics-in-molecules potential energy surfaces for the SHKr complex // Chemical Physics Letters. 1999. Vol. 301. No. 3-4. pp. 287-296.
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TY - JOUR
DO - 10.1016/S0009-2614(99)00031-7
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261499000317
TI - Ab initio potential curves of the fragments and diatomics-in-molecules potential energy surfaces for the SHKr complex
T2 - Chemical Physics Letters
AU - Nemukhin, Alexander
AU - Grigorenko, Bella
AU - Granovsky, A.A
PY - 1999
DA - 1999/02/01
PB - Elsevier
SP - 287-296
IS - 3-4
VL - 301
SN - 0009-2614
SN - 1873-4448
ER -
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@article{1999_Nemukhin,
author = {Alexander Nemukhin and Bella Grigorenko and A.A Granovsky},
title = {Ab initio potential curves of the fragments and diatomics-in-molecules potential energy surfaces for the SHKr complex},
journal = {Chemical Physics Letters},
year = {1999},
volume = {301},
publisher = {Elsevier},
month = {feb},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0009261499000317},
number = {3-4},
pages = {287--296},
doi = {10.1016/S0009-2614(99)00031-7}
}
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Nemukhin, Alexander, et al. “Ab initio potential curves of the fragments and diatomics-in-molecules potential energy surfaces for the SHKr complex.” Chemical Physics Letters, vol. 301, no. 3-4, Feb. 1999, pp. 287-296. https://linkinghub.elsevier.com/retrieve/pii/S0009261499000317.