Molecular and electronic structures of the NbC2−/0 clusters through the assignment of the anion photoelectron spectra by quantum chemical calculations

2014 ◽  
Vol 609 ◽  
pp. 98-103 ◽  
Author(s):  
Van Tan Tran ◽  
Marc F.A. Hendrickx
Keyword(s):  
Quantum Chemical Calculations ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Photoelectron Spectra

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.

Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide

2005 ◽  
Vol 44 (4B) ◽  
pp. 2806-2809 ◽  
Author(s):  
Chen Lv ◽  
Xiaojing Wang ◽  
Agalya Govindasamy ◽  
Hideyuki Tsuboi ◽  
Michihisa Koyama ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Tight Binding
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