A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds
Publication type: Journal Article
Publication date: 1992-08-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 00223654, 15415740
Physical and Theoretical Chemistry
General Engineering
Abstract
This paper discusses how LDF is used to calculate the geometry and vibrational frequencies of several molecular transition metal compounds with the calculations being done with polarized double-zeta numerical and gaussian basis sets and the geometries obtained by analytic gradient methods. Most results have good agreement as compared to Hartree-Fock results, but LDF predicting bonds too short. 52 refs., 6 tabs.
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Metrics
716
Total citations:
716
Citations from 2025:
18
(2.51%)
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GOST
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Sosa C. et al. A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds // The Journal of Physical Chemistry. 1992. Vol. 96. No. 16. pp. 6630-6636.
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Sosa C., Andzelm J., Elkin B. C., Wimmer E., Dobbs K. D., Dixon D. A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds // The Journal of Physical Chemistry. 1992. Vol. 96. No. 16. pp. 6630-6636.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/j100195a022
UR - https://doi.org/10.1021/j100195a022
TI - A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds
T2 - The Journal of Physical Chemistry
AU - Sosa, Carlos
AU - Andzelm, Jan
AU - Elkin, Brad C
AU - Wimmer, Erich
AU - Dobbs, Kerwin D
AU - Dixon, David
PY - 1992
DA - 1992/08/01
PB - American Chemical Society (ACS)
SP - 6630-6636
IS - 16
VL - 96
SN - 0022-3654
SN - 1541-5740
ER -
Cite this
BibTex (up to 50 authors)
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@article{1992_Sosa,
author = {Carlos Sosa and Jan Andzelm and Brad C Elkin and Erich Wimmer and Kerwin D Dobbs and David Dixon},
title = {A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds},
journal = {The Journal of Physical Chemistry},
year = {1992},
volume = {96},
publisher = {American Chemical Society (ACS)},
month = {aug},
url = {https://doi.org/10.1021/j100195a022},
number = {16},
pages = {6630--6636},
doi = {10.1021/j100195a022}
}
Cite this
MLA
Copy
Sosa, Carlos, et al. “A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds.” The Journal of Physical Chemistry, vol. 96, no. 16, Aug. 1992, pp. 6630-6636. https://doi.org/10.1021/j100195a022.