A combined photoelectron-imaging spectroscopic and theoretical investigation on the electronic structure of the VO(2)H anion.
A combined photoelectron-imaging spectroscopic and theoretical investigation on the electronic structure of the VO(2)H anion.
复制标题
VO2H阴离子电子结构的光电子成像光谱与理论联合研究
作者：
The electronic structure and vibrational spectrum of the VO2H anion are explored by combining photoelectron imaging spectroscopy and density functional theoretical (DFT) calculations. The electron affinity (EA) of VO2H is determined to be 1.304 ± 0.030 eV from the vibrationally resolved photoelectron spectrum acquired at 1.52 eV (814 nm). The anisotropy parameter (β) for the EA defined peak is measured to be 1.63 ± 0.10, indicating that it is the 17a′ (4s orbital of the vanadium atom) electron attachment leading to the formation of the ground state of the VO2H anion. The vibrational fundamentals ν1, ν3, ν4 and ν5 are obtained for the neutral ground state. Experimental assignments are confirmed by energies from electronic structure calculations and Franck–Condon (FC) spectral simulations. These simulations support assigning the anion ground state as the results obtained from the B3LYP method. In addition, the molecular orbitals and bonding involved in the anionic VO2H cluster are also examined based on the present theoretical calculations. The PES of VO2H− was detected at 814 nm. The electronic configuration of anionic and neutral of VO2H is 4A′′ and 3A′′, respectively. The electron was detached from the s-type 17a′ MO of the anionic ground state of VO2H.
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影响因子：
4.4
作者：
BECKE, AD
通讯作者：
BECKE, AD
影响因子：
4.4
作者：
Asmis, KR;Meijer, G;Sauer, J
通讯作者：
Sauer, J
影响因子：
15
作者：
Fielicke, A;Mitric, R;von Helden, G
通讯作者：
von Helden, G
影响因子：
15
作者：
Döbler, J;Pritzsche, M;Sauer, J
通讯作者：
Sauer, J
影响因子：
2.9
作者：
Dong, Feng;Heinbuch, Scott;Bernstein, Elliot R.
通讯作者：
Bernstein, Elliot R.