Adsorption of lawrencium on metal surfaces. An approach to the determination of the influence of relativistic effects on the electronic ground state configuration

1988 ◽  
Vol 146 (2) ◽  
pp. 261-265 ◽  
Author(s):  
B. Eichler ◽  
S. Hübener ◽  
H.W. Gäggeler ◽  
D.T. Jost
Keyword(s):  
Ground State ◽  
Metal Surfaces ◽  
Relativistic Effects ◽  
Electronic Ground State ◽  
Ground State Configuration ◽  
State Configuration ◽  
Electronic Ground

An Investigation on the Fine Structure Levels in the Ground State Configuration for the Antimony Anion

2014 ◽  
Vol 69 (8-9) ◽  
pp. 397-402
Author(s):  
Leyla Özdemir ◽  
Sadiye Tuna
Keyword(s):  
Fine Structure ◽  
Ground State ◽  
Transition Probabilities ◽  
Relativistic Effects ◽  
Electric Quadrupole ◽  
Radiative Transition ◽  
Ground State Configuration ◽  
Hartree Fock ◽  
First Time ◽  
State Configuration

We have investigated the correlation, relativistic, and isotope shift effects on the fine structure levels in the ground state configuration for the antimony anion ( Sb-). Energies and radiative transition probabilities (for magnetic dipole, M1, and electric quadrupole, E2) have been obtained using the multiconfiguration Hartree-Fock method within the framework of the Breit-Pauli Hamiltonian. Therefore, the most important configuration interaction and relativistic effects have been included. Comparisons with other available works are presented. For some M1 and E2 lines the considered transition probabilities are reported for the first time

EPR Spectra of [Cr(CO)2L(η-C6Me6)]+(L = PEt3, PPh3, P(OEt)3, P(OPh)3):  Analysis of Line Widths and Determination of Ground State Configuration from Interpretation of31P Couplings

1997 ◽  
Vol 16 (20) ◽  
pp. 4369-4376 ◽  
Author(s):  
Michael P. Castellani ◽  
Neil G. Connelly ◽  
Robert D. Pike ◽  
Anne L. Rieger ◽  
Philip H. Rieger
Keyword(s):  
Ground State ◽  
Epr Spectra ◽  
Ground State Configuration ◽  
Line Widths ◽  
State Configuration

Determination of electronic ground state properties of a dinuclear iron(II) spin crossover complex

2016 ◽  
Vol 237 (1) ◽  
Author(s):  
T. O. Bauer ◽  
M. Schmitz ◽  
M. Graf ◽  
H. Kelm ◽  
H.-J. Krüger ◽  
...  
Keyword(s):  
Ground State ◽  
Spin Crossover ◽  
Electronic Ground State ◽  
Ground State Properties ◽  
Dinuclear Iron ◽  
Electronic Ground

Theoretical determination of the electronic ground state of the MgC molecule

1995 ◽  
Vol 439 ◽  
pp. 1044 ◽  
Author(s):  
Clarisa O. da Silva ◽  
Edilson C. da Silva ◽  
Marco Antonio Chaer Nascimento
Keyword(s):  
Ground State ◽  
Electronic Ground State ◽  
Theoretical Determination ◽  
Electronic Ground

DETERMINATION OF THE ELECTRONIC GROUND STATE OF MOLECULAR SYSTEMS WITH THE MULTI-CONFIGURATION TIME-DEPENDENT HARTREE–FOCK METHOD

2007 ◽  
Vol 06 (03) ◽  
pp. 563-574 ◽  
Author(s):  
M. NEST
Keyword(s):  
Ground State ◽  
Equations Of Motion ◽  
Electronic Ground State ◽  
Time Dependent ◽  
Molecular Systems ◽  
Hartree Fock ◽  
Time Propagation ◽  
Core Excitations ◽  
Electronic Ground

In this paper, we present progress in the application of the explicitly time-dependent multi-configuration time-dependent Hartree–Fock (MCTDHF) method. The spin–orbitals and equations of motion are expressed in the basis of Gaussian Type Orbitals. MCTDHF is then applied to the calculation of the electronic ground state of various small molecules by imaginary time propagation. We were able to take between four and 12 active electrons into account. We discuss the suitability of a core guess as initial wave function, the possibility to obtain excited states, as well as the consequences of a neglect of core excitations.

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