Negative Ion Photoelectron Spectroscopy Confirms the Prediction of a Singlet Ground State for the 1,8-Naphthoquinone Diradical

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.

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Negative ion photoelectron spectroscopy of the ground state, dipole-bound dimeric anion, (HF)2−

The Journal of Chemical Physics ◽

10.1063/1.474653 ◽

1997 ◽

Vol 107 (8) ◽

pp. 2962-2967 ◽

Cited By ~ 57

Author(s):

Jay H. Hendricks ◽

Helen L. de Clercq ◽

Svetlana A. Lyapustina ◽

Kit H. Bowen

Keyword(s):

Ground State ◽

Photoelectron Spectroscopy ◽

Negative Ion

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The Ground State of (CS)4Is Different from That of (CO)4: An Experimental Test of a Computational Prediction by Negative Ion Photoelectron Spectroscopy

The Journal of Physical Chemistry A ◽

10.1021/jp406160d ◽

2013 ◽

Vol 117 (33) ◽

pp. 7841-7846 ◽

Cited By ~ 8

Author(s):

Jian Zhang ◽

David A. Hrovat ◽

Zhenrong Sun ◽

Xiaoguang Bao ◽

Weston Thatcher Borden ◽

...

Keyword(s):

Experimental Test ◽

Ground State ◽

Photoelectron Spectroscopy ◽

Computational Prediction ◽

Negative Ion

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Photoionization dynamics in CS fragmented from CS2 studied by high-resolution photoelectron spectroscopy

Canadian Journal of Chemistry ◽

10.1139/v04-015 ◽

2004 ◽

Vol 82 (6) ◽

pp. 744-749

Author(s):

Anouk M Rijs ◽

Ellen HG Backus ◽

Cornelis A de Lange

Keyword(s):

High Resolution ◽

Triplet State ◽

Key Words ◽

Excited States ◽

Ground State ◽

Photoelectron Spectroscopy ◽

Electronic States ◽

Reactive Intermediates ◽

Photoelectron Spectra ◽

Singlet Ground State

The photoionization dynamics of CS have been studied using high-resolution laser photoelectron spectroscopy. The photodissociation of CS2 at ~308 nm results in highly rotationally excited CS in its X1Σ+ singlet ground state, as well as in rotationally cold CS in the excited a3Π triplet state. The ground-state CS fragments are formed together with sulfur in its 3P, 1D, and 1S electronic states; triplet CS is produced in coincidence with ground-state sulfur (3P). In both channels the photoelectron spectra are dominated by Δv = 0 propensity, but transitions involving Δv = 1 and 2 are also observed. Key words: photoelectron spectroscopy, photoionization, photodissociation, excited states, reactive intermediates.

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