期刊
CHEMICAL PHYSICS LETTERS
卷 640, 期 -, 页码 175-179出版社
ELSEVIER
DOI: 10.1016/j.cplett.2015.10.031
关键词
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资金
- U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Chemical, Geological, and Biosciences [DE-FG02-96ER14658]
- National Science Foundation [HRD-1505095]
- Division Of Human Resource Development
- Direct For Education and Human Resources [1505095] Funding Source: National Science Foundation
Vibrational frequencies for a selected set of transition metal carbonyl complexes are computed with various forms of density functional theory (B3LYP, BP86, M06, and M06-L), employing several different basis sets. The computed frequencies for the carbonyl stretches are compared to the experimental values obtained from gas phase infrared spectra of isolated neutrals and ions. Recommended carbonyl-stretch scaling factors which are developed vary significantly for different functionals, but there is little variation with basis set. Scaled frequencies compared to experimental spectra for cobalt and tantalum carbonyl cations reveal additional variations in multiplet patterns and relative band intensities for different functionals. (C) 2015 Elsevier B.V. All rights reserved.
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