The geometry, electronic and vibrational properties of ONNO 2 and ONNSO were analysed by means of ab initio calculations. The geometrical parameters of both molecules, calculated with different basis sets, can be compared fairly well with experimental results, with the exception of the N-N bond ...
The electronic and vibrational absorption spectrum of tantalum nitride (TaN) isolated in an argon matrix Abstract TaN was produced in a hollow cathodesputtering source and trapped in argon matrices at 14 °K. The absorption spectra was found to be most inte... JK Bates,DM Gruen - 《Journal...
Recently, Wang and his collaborators reported He I photoelectron spectra of XONO2 (X=F, Cl, Br) and investigated the binding energies and the electronic structures of these molecules 7, 8, 9. They assigned the ionization peaks with help of the Koopmans theorem using ab initio MOs and the ...
The electronic spectrum of NO2is discussed, and barriers to photodissociation are estimated for several electronic states. Whether states will be strongly Jahn–Teller coupled by a symmetry‐reducing vibrational interaction depends on their potential surfaces and the character of their wavefunctions. This...
ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr., Sect. A: Found. Crystallogr 32, 751–767 (1976). 24. Lu, H., Wang, rhombohedral S. & Wang, X. phases. J. Appl. The electronic properties and lattice Phys. 115, 124107–124107-7...
Heyrovska, Bond lengths, Bond angles and Bohr Radii from Ionization Potentials Related via the Golden Ratio for H2+, O2, O3, H2O, SO2, NO2 and ... R Heyrovska - 《Social Science Electronic Publishing》 被引量: 7发表: 2013年 Bond Lengths, Bond Angles and Bohr Radii from Ionization Po...
By means of ab initio and density functional theory methods we have studied the geometry and electronic structure of the ethyl peroxyl radical, CH 3 CH 2 O... L Feria,C Gonzalez,M Castro - 《International Journal of Quantum Chemistry》 被引量: 52发表: 2004年 High-pressure phases, vibration...
Crystal and molecular structure and electronic properties of [Cu(bbimpy)(H 2 O) 2 (ONO 2 )](NO 3 )· H 2 O (bbimpy = 2,6-bis(2-benzimidazolyl)pyridine)[J] . Julia García-Lozano,Juan Server-Carrió,Encarna Coret,José-Vicente Folgado,Emilio Escrivà,Rafael Ballesteros.Inorganica ...
Our results indicate that Pd-doping could tune the electronic behavior of HfSe2 monolayer dramatically and enhance the adsorption behavior upon two gas molecules largely. It is found that the Pd-HfSe2 CRediT authorship contribution statement Hao Cui: Writing - review & editing. Pengfei Jia: ...
Currently he is a senior engineer in Chongqing Acoustic-Optic-Electronic Co. Ltd, China Electronics Technology Group, Chongqing, China. His research activities are focused on research and development in intelligent sensor and Micro-Electro-Mechanical Systems applied to gas detection, photoelectric ...