scholarly journals A Joint Experimental and Computational Study of the Negative Ion Photoelectron Spectroscopy of the 1-Phospha-2,3,4-triazolate Anion, HCPN3–

2016 ◽  
Vol 120 (31) ◽  
pp. 6228-6235 ◽  
Author(s):  
Gao-Lei Hou ◽  
Bo Chen ◽  
Wesley J. Transue ◽  
David A. Hrovat ◽  
Christopher C. Cummins ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Computational Study ◽  
Negative Ion

Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes χ-CD·B12X122− (χ = α, β, γ; X = H, F)

2020 ◽  
Vol 22 (14) ◽  
pp. 7193-7200 ◽  
Author(s):  
Zhipeng Li ◽  
Yanrong Jiang ◽  
Qinqin Yuan ◽  
Jonas Warneke ◽  
Zhubin Hu ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Computational Study ◽  
Noncovalent Interactions ◽  
Negative Ion ◽  
Anion Complexes

We report a joint negative ion photoelectron spectroscopy and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin-closo-dodecaborate dianion complexes, χ-CD·B12X122− (χ = α, β, γ; X = H, F).

scholarly journals Negative ion photoelectron spectroscopy confirms the prediction that D3h carbon trioxide (CO3) has a singlet ground state

2016 ◽  
Vol 7 (2) ◽  
pp. 1142-1150 ◽  
Author(s):  
David A. Hrovat ◽  
Gao-Lei Hou ◽  
Bo Chen ◽  
Xue-Bin Wang ◽  
Weston Thatcher Borden
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Radical Anion ◽  
Negative Ion ◽  
Singlet Ground State

The CO3 radical anion (CO3˙−) has been formed by electrospraying carbonate dianion (CO32−) into the gas phase.

A Density Functional Study of Structures and Vibrations of Ta3O and Ta3O−

2005 ◽  
Vol 1 (4) ◽  
pp. 164-171 ◽  
Author(s):  
Patrizia Calaminici ◽  
Roberto Flores–Moreno ◽  
Andreas M. Köster
Keyword(s):  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Equilibrium Structure ◽  
Negative Ion ◽  
Functional Study ◽  
Experimental Prediction ◽  
Extra Electron ◽  
Ground State Structures ◽  
Good Agreement

Density functional calculations of neutral and anionic tantalum trimer monoxide are presented. The calculations were performed employing scalar quasi–relativistic effective core potentials. Different isomers of Ta3O and Ta3O- were studied in order to determinethe ground state structures. For both systems a planar C2vstructure with an edge-boundoxygen atom was found as ground state. Equilibrium structure parameters, harmonic frequencies, adiabatic electron affinity and Kohn-Sham orbital diagrams are reported. The calculated values are in good agreement with the available experimental data obtained from negative ion photoelectron spectroscopy. The correlation diagram between the neutral and anionic Ta3O shows that, in agreement with the experimental prediction, the extra electron in the anionic system occupies a nonbonding orbital.

Negative ion photoelectron spectroscopy of TeH−

1986 ◽  
Vol 84 (2) ◽  
pp. 1051-1053 ◽  
Author(s):  
C. B. Freidhoff ◽  
J. T. Snodgrass ◽  
J. V. Coe ◽  
K. M. McHugh ◽  
K. H. Bowen
Keyword(s):  
Photoelectron Spectroscopy ◽  
Negative Ion

scholarly journals Conformational behavior and electronic structure of silylketenes studied with quantum chemical calculations and photoelectron spectroscopy

1997 ◽  
Vol 75 (12) ◽  
pp. 1851-1861 ◽  
Author(s):  
Heidi M. Muchall ◽  
Nick H. Werstiuk ◽  
Jiangong Ma ◽  
Thomas T. Tidwell ◽  
Kuangsen Sung
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemical ◽  
Computational Study ◽  
Photoelectron Spectra ◽  
Conformational Behavior ◽  
Torsional Angle ◽  
Orbital Interaction ◽  
Orbital Energies

The He(I) photoelectron spectra of silylketenes (Me3Si)2C=C=O (1), Me5Si2CH=C=O (2), Me2Si(CH=C=O)2 (3), MeSi(CH=C=O)3 (4), (SiMe2CH=C=O)2 (5), and (CH2SiMe2CH=C=O)2 (6) have been recorded and their structures and orbital energies have been calculated by ab initio methods. Orbital energies for disilanes 2 and 5 are strongly dependent on a Si-Si-C-C torsional angle due to σ–π orbital interaction. Comparisons between experimental and simulated spectra show that 2 and 5 prefer conformations in which the Si—Si bond and ketene group(s) are approximately orthogonal (113° and 111°, respectively). Silylalkenes Me5Si2CH=CH2 (7) and (SiMe2CH=CH2)2 (8), which have been included in the computational study, show the same behavior as their corresponding silylketenes. Silylbis- and trisketenes 3–6 do not exhibit π–π interaction of any significance. For Si—Si containing compounds, the best agreement between experimental and computed data was obtained when Becke3LYP/6-31G*//HF/3-21G* was employed. Keywords: conformational behavior, electronic structure, photoelectron spectroscopy, quantum chemical calculations, silylketenes.

Negative-Ion source for mass selective photodetachment photoelectron spectroscopy

1995 ◽  
Author(s):  
R. Käsmaier ◽  
C. Bämann ◽  
G. Drechsler ◽  
U. Boesl
Keyword(s):  
Photoelectron Spectroscopy ◽  
Ion Source ◽  
Negative Ion

Initial hydration behavior of sodium iodide dimer: photoelectron spectroscopy and ab initio calculations

2016 ◽  
Vol 18 (1) ◽  
pp. 557-565 ◽  
Author(s):  
Ren-Zhong Li ◽  
Gao-Lei Hou ◽  
Cheng-Wen Liu ◽  
Hong-Guang Xu ◽  
Xiang Zhao ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Sodium Iodide ◽  
Theoretical Calculations ◽  
Negative Ion

We investigated (NaI)2−(H2O)n (n = 0–6) clusters to examine the initial solvation process of (NaI)2 in water, using negative ion photoelectron spectroscopy and theoretical calculations.

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