Group-theoretical methods for determining permitted terms of the electronic states of polyatomic molecules and complexes inMO andHL schemes of calculation. II

1972 ◽  
Vol 6 (1) ◽  
pp. 83-91 ◽  
Author(s):  
V. I. Cherepanov ◽  
A. A. Shchetkov ◽  
D. S. Farberov ◽  
A. N. Men
Keyword(s):  
Electronic States ◽  
Polyatomic Molecules ◽  
Theoretical Methods

The lowest-lying electronic states of isoflurane and sevoflurane in the 5.0–10.8 eV energy range investigated by experimental and theoretical methods

2019 ◽  
Vol 716 ◽  
pp. 42-48
Author(s):  
E. Lange ◽  
F. Ferreira da Silva ◽  
N.C. Jones ◽  
S.V. Hoffmann ◽  
D. Duflot ◽  
...  
Keyword(s):  
Energy Range ◽  
Electronic States ◽  
Theoretical Methods

scholarly journals Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

2016 ◽  
Vol 145 (3) ◽  
pp. 034302 ◽  
Author(s):  
P. Limão-Vieira ◽  
D. Duflot ◽  
F. Ferreira da Silva ◽  
E. Lange ◽  
N. C. Jones ◽  
...  
Keyword(s):  
Synchrotron Radiation ◽  
Electronic States ◽  
Theoretical Methods

Modeling the electronic states and magnetic properties derived from the f1 configuration in lanthanocene and actinocene compounds

2017 ◽  
Vol 46 (14) ◽  
pp. 4834-4843 ◽  
Author(s):  
Eduardo Solis-Céspedes ◽  
Dayán Páez-Hernández
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Crystal Field ◽  
Axial Symmetry ◽  
Electronic States ◽  
Theoretical Methods ◽  
Wavefunction Methods

The electronic structure and magnetic properties of a series of Kramers ions with f1 configuration in axial symmetry have been analyzed with a combination of theoretical methods: ab initio relativistic wavefunction methods as well as a crystal-field (CF) model with parameters extracted from the ab initio calculations.

scholarly journals Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy

1937 ◽  
Vol 161 (905) ◽  
pp. 220-235 ◽  
Keyword(s):  
Electronic State ◽  
Stable Equilibrium ◽  
Equilibrium Configuration ◽  
Great Influence ◽  
Electronic States ◽  
Electronic Energy ◽  
Polyatomic Molecules ◽  
Orbital Degeneracy ◽  
Straight Line ◽  
Accidental Degeneracy

In the following we investigate the conditions under which a polyatomic molecule can have a stable equilibrium configuration when its electronic state has orbital degeneracy, i. e. degeneracy not arising from the spin. We shall show that stability and degeneracy are not possible simultaneously unless the molecule is a linear one, i. e. unless all the nuclei in the equilibrium configuration lie on a straight line. We shall see also that the instability is only slight if the degeneracy is due solely to electrons having no great influence on the binding of the molecule. We first note that if accidental degeneracy (i. e. degeneracy not caused by symmetry) is disregarded then a degenerate electronic state necessarily entails a symmetrical nuclear configuration. Thus in order to cover all cases we may first consider each possible type of symmetry separately and discuss what nuclear configurations are consistent with each symmetry. A given molecule will possess a continuous set of configurations consistent with one definite type of symmetry, and among these configurations there may be one with a minimum electronic energy. This configuration is then stable with respect to all totally symmetrical nuclear displacements (i. e. displacements which do not disturb the symmetry). We shall have to investigate its stability with respect to all other nuclear displacements.

The Duschinsky Effect and Optical Spectra

1983 ◽  
Vol 38 (8) ◽  
pp. 937-946
Author(s):  
G. Olbrich ◽  
H. Kupka
Keyword(s):  
Electronic Spectra ◽  
Emission Band ◽  
Electronic States ◽  
Polyatomic Molecules ◽  
Two Dimensional ◽  
Molecular Electronic ◽  
Quadratic Interaction ◽  
Symmetry Properties ◽  
Emission And Absorption Spectra ◽  
Weakly Linear

Abstract The influence of the normal mode rotation (i.e. the Duschinsky mixing) on the molecular electronic spectra in polyatomic molecules is treated by means of multidimensional intramolecular distributions (MID). It is shown that symmetry properties of the two-dimensional MID which relate emission and absorption spectra or pertain to the exchange of modes do not exist if the number of non-separable modes exceeds 2. Specific examples of emission band shapes are calculated for weakly (linear) coupled electronic states for both, zero and finite temperatures. The strength of the mixed quadratic interaction parameter is shown to influence the shape considerably.

Sign in / Sign up

Export Citation Format

Share Document