A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone
Тип публикации: Journal Article
Дата публикации: 1998-11-01
scimago Q2
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
The electronic transition energies for formaldehyde, acetaldehyde and acetone were calculated via time-dependent density functional theory using a series of hybrid density functionals. The B3P86 functional was found to give the best agreement with the experimental values. The effect of basis set size on the calculated transition energies also was examined.
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MLA
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ГОСТ
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Wiberg K. B. et al. A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone // Chemical Physics Letters. 1998. Vol. 297. No. 1-2. pp. 60-64.
ГОСТ со всеми авторами (до 50)
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Wiberg K. B., Stratmann R. E., Frisch M. H. A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone // Chemical Physics Letters. 1998. Vol. 297. No. 1-2. pp. 60-64.
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RIS
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TY - JOUR
DO - 10.1016/S0009-2614(98)01119-1
UR - https://doi.org/10.1016/S0009-2614(98)01119-1
TI - A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone
T2 - Chemical Physics Letters
AU - Wiberg, Kenneth B.
AU - Stratmann, R Eric
AU - Frisch, Michael H.
PY - 1998
DA - 1998/11/01
PB - Elsevier
SP - 60-64
IS - 1-2
VL - 297
SN - 0009-2614
SN - 1873-4448
ER -
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BibTex (до 50 авторов)
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@article{1998_Wiberg,
author = {Kenneth B. Wiberg and R Eric Stratmann and Michael H. Frisch},
title = {A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone},
journal = {Chemical Physics Letters},
year = {1998},
volume = {297},
publisher = {Elsevier},
month = {nov},
url = {https://doi.org/10.1016/S0009-2614(98)01119-1},
number = {1-2},
pages = {60--64},
doi = {10.1016/S0009-2614(98)01119-1}
}
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MLA
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Wiberg, Kenneth B., et al. “A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone.” Chemical Physics Letters, vol. 297, no. 1-2, Nov. 1998, pp. 60-64. https://doi.org/10.1016/S0009-2614(98)01119-1.