Magneto-infrared spectra of matrix-isolated NiH and NiH2 molecules and theoretical calculations of the lowest electronic states of NiH2

1997 ◽  
Vol 106 (6) ◽  
pp. 2055-2059 ◽  
Author(s):  
S. Li ◽  
R. J. Van Zee ◽  
W. Weltner, Jr. ◽  
M. G. Cory ◽  
M. C. Zerner
Keyword(s):  
Infrared Spectra ◽  
Theoretical Calculations ◽  
Electronic States

Hydration of Simple Carboxylic Acids from Infrared Spectra of HDO and Theoretical Calculations

2011 ◽  
Vol 115 (16) ◽  
pp. 4834-4842 ◽  
Author(s):  
Maciej Śmiechowski ◽  
Emilia Gojło ◽  
Janusz Stangret
Keyword(s):  
Carboxylic Acids ◽  
Infrared Spectra ◽  
Theoretical Calculations

Electronic structure of NixTiSe2 (0.05 ≤ x ≤ 0.46) compounds with ordered and disordered Ni

2017 ◽  
Vol 19 (6) ◽  
pp. 4500-4506 ◽  
Author(s):  
A. S. Shkvarin ◽  
Yu. M. Yarmoshenko ◽  
A. I. Merentsov ◽  
Yu. M. Zhukov ◽  
A. A. Titov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectroscopy ◽  
Theoretical Calculations ◽  
Electronic States ◽  
Intercalation Compounds ◽  
X Ray ◽  
Density Of Electronic States ◽  
X Ray Absorption

The electronic structure of NixTiSe2 intercalation compounds with disordered and ordered Ni atoms is studied using photoelectron, resonant photoelectron and X-ray absorption spectroscopy, theoretical calculations of the X-ray spectra and density of electronic states.

Electronic States of Fe2S-/0/+

2003 ◽  
Vol 68 (2) ◽  
pp. 405-422 ◽  
Author(s):  
Olaf Hübner ◽  
Joachim Sauer
Keyword(s):  
Density Functional ◽  
Theoretical Calculations ◽  
Electronic States ◽  
Spin Coupling ◽  
Heisenberg Spin ◽  
Complete Active Space ◽  
Dynamic Correlation ◽  
High Spin States ◽  
Consistent Field ◽  
Self Consistent Field

The relative energies of a multitude of low-lying electronic states of Fe2S-/0/+ are determined by complete active space self-consistent field (CASSCF) calculations. The numerous states obtained are assigned to spin ladders. For selected states, dynamic correlation has been included by multireference configuration interaction (MRCI) and the structures of some high-spin states have been optimized by CASSCF/MRCI. Comparison is made with structures obtained by density-functional theoretical calculations. The ground states of Fe2S-/0/+ are 10B2, 1A1 and 8A2, respectively, and the total splittings of the lowest-energy spin ladders are about 0.18, 0.07 and 0.13 eV, respectively. The spin ladders of Fe2S qualitatively reflect the picture of Heisenberg spin coupling. While both Fe2S- and Fe2S+ show an Fe-Fe distance of about 270 pm, that of Fe2S is about 100 pm longer. The calculated adiabatic electron affinity of Fe2S is 1.2 eV and the ionization energy 6.6 eV. An interpretation of the observed photoelectron spectrum of Fe2S- is given.

Theoretical Calculations of the Lowest Electronic States of O2 Using Multireference Configuration Interaction (MRCI) Method

2015 ◽  
Vol 4 (1) ◽  
pp. 32-36
Author(s):  
Omar Al-Dossary ◽  
Neji Khelifi ◽  
Marwa Slama ◽  
Mounir Ben El Hadj Rhouma
Keyword(s):  
Configuration Interaction ◽  
Theoretical Calculations ◽  
Electronic States
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