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author:

Wang, Bin (Wang, Bin.) [1] (Scholars:王彬) | Zhai, Hua-Jin (Zhai, Hua-Jin.) [2] | Huang, Xin (Huang, Xin.) [3] | Wang, Lai-Sheng (Wang, Lai-Sheng.) [4]

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EI Scopus SCIE

Abstract:

The electronic structure and chemical bonding in the Ta-3(-) cluster are investigated using photoelectron spectroscopy and density functional theory calculations. Photoelectron spectra are obtained for Ta3- at four photon energies: 532, 355, 266, and 193 nm. While congested spectra are observed at high electron binding energies, several low-lying electronic transitions are well resolved and compared with the theoretical calculations. The electron affinity of Ta-3 is determined to be 1.35 +/- 0.03 eV. Extensive density functional calculations are performed at the B3LYP/Stuttgart +2f 1g level to locate the ground-state and low-lying isomers for Ta-3 and Ta-3(-). The ground-state for the Ta-3(-) anion is shown to be a quintet ((5)A(1)') with D-3h symmetry, whereas two nearly isoenergetic states, C-2v ((4)A(1)) and D-3h ((6)A(1)'), are found to compete for the ground-state for neutral Ta-3. A detailed molecular orbital analysis is performed to elucidate the chemical boding in Ta-3(-), which is found to possess multiple d-orbital aromaticity, commensurate with its highly symmetric D-3h structure.

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Community:

  • [ 1 ] [Wang, Bin]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Huang, Xin]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 3 ] [Wang, Bin]State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 4 ] [Huang, Xin]State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 5 ] [Zhai, Hua-Jin]Washington State Univ, Dept Phys, Richland, WA 99354 USA
  • [ 6 ] [Wang, Lai-Sheng]Washington State Univ, Dept Phys, Richland, WA 99354 USA
  • [ 7 ] [Zhai, Hua-Jin]Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA
  • [ 8 ] [Wang, Lai-Sheng]Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA

Reprint 's Address:

  • 黄昕

    [Huang, Xin]Fuzhou Univ, Dept Chem, Fuzhou 350108, Fujian, Peoples R China

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Source :

JOURNAL OF PHYSICAL CHEMISTRY A

ISSN: 1089-5639

Year: 2008

Issue: 43

Volume: 112

Page: 10962-10967

2 . 8 7 1

JCR@2008

2 . 7 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:1

Cited Count:

WoS CC Cited Count: 47

SCOPUS Cited Count: 51

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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