Hybrid DIM-based QM/MM approach applied to vibrational spectra and trapping site structures of HArF in solid argon
Publication type: Journal Article
Publication date: 2005-03-03
scimago Q2
wos Q2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Abstract Vibrational spectra and trapping sites of HArF in solid argon are studied by using the original hybrid approach, combining quantum mechanical (QM) description of HArF at the MP2/6-311++G(2d,2p) level and non-empirical diatomics-in-molecules (DIM) method for guest–host interactions. Three types of structures for trapping sites within the C 4v (DS-I), C 2v (DS-II) and C 3v (DS-III) local symmetries are found. The calculated differences in harmonic frequencies of the H–Ar stretching and H–Ar–F bending vibrations between these sites are in quantitative agreement with the experimental data. The results indicate that the thermally stable solid-state configuration of HArF can be best described by the DS-III structure, while the unstable configuration refers to DS-I.
Found
Nothing found, try to update filter.
Found
Nothing found, try to update filter.
Top-30
Journals
|
1
2
3
4
5
|
|
|
Journal of Physical Chemistry A
5 publications, 18.52%
|
|
|
Journal of Chemical Physics
4 publications, 14.81%
|
|
|
Computational and Theoretical Chemistry
3 publications, 11.11%
|
|
|
Chemical Physics Letters
2 publications, 7.41%
|
|
|
Physical Chemistry Chemical Physics
2 publications, 7.41%
|
|
|
Physical Review B
1 publication, 3.7%
|
|
|
Russian Chemical Reviews
1 publication, 3.7%
|
|
|
Journal of Molecular Structure
1 publication, 3.7%
|
|
|
Journal of Chemical Theory and Computation
1 publication, 3.7%
|
|
|
Accounts of Chemical Research
1 publication, 3.7%
|
|
|
Chemical Reviews
1 publication, 3.7%
|
|
|
Low Temperature Physics
1 publication, 3.7%
|
|
|
Plasma Physics Reports
1 publication, 3.7%
|
|
|
1
2
3
4
5
|
Publishers
|
1
2
3
4
5
6
7
8
|
|
|
American Chemical Society (ACS)
8 publications, 29.63%
|
|
|
Elsevier
6 publications, 22.22%
|
|
|
AIP Publishing
5 publications, 18.52%
|
|
|
Royal Society of Chemistry (RSC)
2 publications, 7.41%
|
|
|
American Physical Society (APS)
1 publication, 3.7%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 3.7%
|
|
|
Pleiades Publishing
1 publication, 3.7%
|
|
|
1
2
3
4
5
6
7
8
|
- We do not take into account publications without a DOI.
- Statistics recalculated weekly.
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
27
Total citations:
27
Citations from 2024:
1
(3%)
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Bochenkova A. V. et al. Hybrid DIM-based QM/MM approach applied to vibrational spectra and trapping site structures of HArF in solid argon // Chemical Physics Letters. 2005. Vol. 405. No. 1-3. pp. 165-171.
GOST all authors (up to 50)
Copy
Bochenkova A. V., FIRSOV D. A., Nemukhin A. Hybrid DIM-based QM/MM approach applied to vibrational spectra and trapping site structures of HArF in solid argon // Chemical Physics Letters. 2005. Vol. 405. No. 1-3. pp. 165-171.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1016/j.cplett.2005.02.028
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261405001958
TI - Hybrid DIM-based QM/MM approach applied to vibrational spectra and trapping site structures of HArF in solid argon
T2 - Chemical Physics Letters
AU - Bochenkova, Anastasia V.
AU - FIRSOV, D. A.
AU - Nemukhin, Alexander
PY - 2005
DA - 2005/03/03
PB - Elsevier
SP - 165-171
IS - 1-3
VL - 405
SN - 0009-2614
SN - 1873-4448
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2005_Bochenkova,
author = {Anastasia V. Bochenkova and D. A. FIRSOV and Alexander Nemukhin},
title = {Hybrid DIM-based QM/MM approach applied to vibrational spectra and trapping site structures of HArF in solid argon},
journal = {Chemical Physics Letters},
year = {2005},
volume = {405},
publisher = {Elsevier},
month = {mar},
url = {https://linkinghub.elsevier.com/retrieve/pii/S0009261405001958},
number = {1-3},
pages = {165--171},
doi = {10.1016/j.cplett.2005.02.028}
}
Cite this
MLA
Copy
Bochenkova, Anastasia V., et al. “Hybrid DIM-based QM/MM approach applied to vibrational spectra and trapping site structures of HArF in solid argon.” Chemical Physics Letters, vol. 405, no. 1-3, Mar. 2005, pp. 165-171. https://linkinghub.elsevier.com/retrieve/pii/S0009261405001958.