scholarly journals Excited States of Molecules Studied by Electron Spectroscopy. Resonances and Their Relations with Molecular Orbitals.

1996 ◽  
Vol 45 (6) ◽  
pp. 267-280
Author(s):  
Hiroshi TANAKA ◽  
Kiyoshi UEDA ◽  
Mitio INOKUTI
Keyword(s):  
Excited States ◽  
Electron Spectroscopy ◽  
Molecular Orbitals

Excitation Energies from a Partially Spin-Restricted Wave Function

2007 ◽  
Vol 3 (1) ◽  
pp. 65-69 ◽  
Author(s):  
V.N. Glushkov
Keyword(s):  
Wave Function ◽  
Excited States ◽  
Electron Correlation ◽  
Electronic Excitation ◽  
Slater Determinant ◽  
Molecular Orbitals ◽  
Reference Configuration ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Natural Base

A singe Slater determinant consisting of restricted and unrestricted, in spins, parts is proposed to construct a reference configuration for singlet excited states having the same symmetry as the ground one. A partially restricted Hartree-Fock approach is developed to derive amended equations determining the spatial molecular orbitals for singlet excited states. They present the natural base to describe the electron correlation in excited states using the wellestablished spin-annihilated perturbation theories. The efficiency of the proposed method is demonstrated by calculations of electronic excitation energies for the Be atom and LiH molecule.

Cruciforms’ Polarized Emission Confirms Disjoint Molecular Orbitals and Excited States

2012 ◽  
Vol 14 (4) ◽  
pp. 1000-1003 ◽  
Author(s):  
Matthew N. Gard ◽  
Anthony J. Zucchero ◽  
Gregory Kuzmanich ◽  
Christian Oelsner ◽  
Dirk Guldi ◽  
...  
Keyword(s):  
Excited States ◽  
Molecular Orbitals ◽  
Polarized Emission

Observation of excited states of graphene on Ni(111) by secondary electron spectroscopy

2010 ◽  
Vol 97 (22) ◽  
pp. 221909 ◽  
Author(s):  
P. Riccardi ◽  
A. Cupolillo ◽  
M. Pisarra ◽  
A. Sindona ◽  
L. S. Caputi
Keyword(s):  
Excited States ◽  
Electron Spectroscopy ◽  
Secondary Electron

scholarly journals Ab Initio Analysis of Exchange Interactions in [V2O(BIPY)4CL2]2+ Complex

2008 ◽  
Vol 3 (1) ◽  
pp. 112-117
Author(s):  
Ivan Ogurtsov ◽  
Andrei Tihonovschi
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Exchange Interactions ◽  
Boltzmann Distribution ◽  
Molecular Orbitals ◽  
Vanadium Complex ◽  
Ferromagnetic Interaction ◽  
Ci Calculations ◽  
D Orbitals

In this work an ab initio analysis of the binuclear vanadium complex [V2O(bipy)4Cl2]2+ electronic structure is performed. The ground state was calculated to be a quintet, which means a ferromagnetic interaction between centers. The orbitals participating in exchange interaction according to ROHF+CI calculations are two molecular orbitals consisting of vanadium d-orbitals and two molecular orbitals with main contributions from p-orbitals of bipyridine ligands perpendicular to V-V axis, vanadium d- and p-orbitals and μ-oxygen p-orbital. Calculated energy values of the multielectronic states are placed in accordance with Lande rule. The value of magnetic moment at 293K calculated for the complex in vacuum taking into consideration the Boltzmann distribution and the energies of the excited states is 3.95BM which is in accordance with experimental value of 3.99BM (for complex in acetone).

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