| DOI | Resolve DOI: https://doi.org/10.1063/1.1337859 |
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| Author | Search for: Calaminici, Patrizia; Search for: Köster, Andreas M.; Search for: Carrington, Tucker; Search for: Roy, Pierre-Nicholas; Search for: Russo, Nino; Search for: Salahub, Dennis R.1 |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Subject | density functional theory; Franck-Condon factors; molecular configurations; photoionisation; positive ions; vanadium; vibrational states |
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| Abstract | Density functional calculations of neutral and cationic vanadium trimers are presented. The all-electron calculations employed a gradient-corrected exchange-correlation functional and a newly developed vanadium basis set optimized for gradient-corrected density functional calculations. For both neutral and charged systems, different isomers were studied in order to determine the lowest energy structures. A vibrational analysis was performed in order to characterize these isomers. We found an equilateral triangle 2A<sub>1</sub><sup>[prime]</sup> ground state for V3 and an equilateral triangle 3A<sub>2</sub><sup>[prime]</sup> ground state for V<sub>3</sub><sup>+</sup>. The experimental pulsed-field ionization zero-electron-kinetic energy spectrum was simulated by calculating multidimensional Franck�Condon factors, using the geometries and harmonic frequencies of the calculated minima of V3 and V<sub>3</sub><sup>+</sup>. The excellent agreement between the experimental and theoretical spectra allows the unequivocal determination of the ground state structure of V3. This work provides a final answer to the controversy in the literature about the ground state structure of V3 and yields deeper insight into the electronic structure of the neutral and cationic systems. |
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| Publication date | 2001-03-01 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 12327419 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 137b452a-04d8-4864-9081-05151a6d86fd |
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| Record created | 2009-09-10 |
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| Record modified | 2020-03-27 |
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