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Assessment of TD-DFT and LF-DFT for study of d − d transitions in first row transition metal hexaaqua complexes

Overview of attention for article published in Journal of Chemical Physics, June 2015
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  • Above-average Attention Score compared to outputs of the same age (58th percentile)
  • High Attention Score compared to outputs of the same age and source (89th percentile)

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3 tweeters

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Title
Assessment of TD-DFT and LF-DFT for study of d − d transitions in first row transition metal hexaaqua complexes
Published in
Journal of Chemical Physics, June 2015
DOI 10.1063/1.4922111
Pubmed ID
Authors

Filip Vlahović, Marko Perić, Maja Gruden-Pavlović, Matija Zlatar

Abstract

Herein, we present the systematic, comparative computational study of the d - d transitions in a series of first row transition metal hexaaqua complexes, [M(H2O)6](n+) (M(2+/3+) = V (2+/3+), Cr(2+/3+), Mn(2+/3+), Fe(2+/3+), Co(2+/3+), Ni(2+)) by the means of Time-dependent Density Functional Theory (TD-DFT) and Ligand Field Density Functional Theory (LF-DFT). Influence of various exchange-correlation (XC) approximations have been studied, and results have been compared to the experimental transition energies, as well as, to the previous high-level ab initio calculations. TD-DFT gives satisfactory results in the cases of d(2), d(4), and low-spin d(6) complexes, but fails in the cases when transitions depend only on the ligand field splitting, and for states with strong character of double excitation. LF-DFT, as a non-empirical approach to the ligand field theory, takes into account in a balanced way both dynamic and non-dynamic correlation effects and hence accurately describes the multiplets of transition metal complexes, even in difficult cases such as sextet-quartet splitting in d(5) complexes. Use of the XC functionals designed for the accurate description of the spin-state splitting, e.g., OPBE, OPBE0, or SSB-D, is found to be crucial for proper prediction of the spin-forbidden excitations by LF-DFT. It is shown that LF-DFT is a valuable alternative to both TD-DFT and ab initio methods.

Twitter Demographics

The data shown below were collected from the profiles of 3 tweeters who shared this research output. Click here to find out more about how the information was compiled.

Mendeley readers

The data shown below were compiled from readership statistics for 39 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
United Kingdom 1 3%
Mexico 1 3%
Serbia 1 3%
Unknown 36 92%

Demographic breakdown

Readers by professional status Count As %
Student > Ph. D. Student 10 26%
Student > Master 5 13%
Researcher 5 13%
Professor > Associate Professor 4 10%
Student > Doctoral Student 3 8%
Other 7 18%
Unknown 5 13%
Readers by discipline Count As %
Chemistry 20 51%
Physics and Astronomy 3 8%
Materials Science 2 5%
Medicine and Dentistry 1 3%
Psychology 1 3%
Other 2 5%
Unknown 10 26%

Attention Score in Context

This research output has an Altmetric Attention Score of 2. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 08 June 2015.
All research outputs
#6,674,341
of 12,360,584 outputs
Outputs from Journal of Chemical Physics
#3,906
of 9,570 outputs
Outputs of similar age
#94,551
of 237,313 outputs
Outputs of similar age from Journal of Chemical Physics
#23
of 231 outputs
Altmetric has tracked 12,360,584 research outputs across all sources so far. This one is in the 44th percentile – i.e., 44% of other outputs scored the same or lower than it.
So far Altmetric has tracked 9,570 research outputs from this source. They receive a mean Attention Score of 2.9. This one has gotten more attention than average, scoring higher than 58% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 237,313 tracked outputs that were published within six weeks on either side of this one in any source. This one has gotten more attention than average, scoring higher than 58% of its contemporaries.
We're also able to compare this research output to 231 others from the same source and published within six weeks on either side of this one. This one has done well, scoring higher than 89% of its contemporaries.