Theoretical study of the ionization potentials of boron dimer

1990 ◽  
Vol 94 (5) ◽  
pp. 1774-1781 ◽  
Author(s):  
Pablo J. Bruna ◽  
James S. Wright
Keyword(s):  
Theoretical Study ◽  
Ionization Potentials

Theoretical study of Si2Hn (n=0–6) and Si2H+n (n=0–7): Appearance potentials, ionization potentials, and enthalpies of formation

1991 ◽  
Vol 95 (4) ◽  
pp. 2433-2444 ◽  
Author(s):  
Larry A. Curtiss ◽  
Krishnan Raghavachari ◽  
Peter W. Deutsch ◽  
John A. Pople
Keyword(s):  
Theoretical Study ◽  
Ionization Potentials ◽  
Enthalpies Of Formation

Theoretical study of ionization potentials and dissociation energies of Cnq+ fullerenes (n=50–60, q=0, 1 and 2)

2003 ◽  
Vol 119 (11) ◽  
pp. 5545-5557 ◽  
Author(s):  
Sergio Dı́az-Tendero ◽  
Manuel Alcamı́ ◽  
Fernando Martı́n
Keyword(s):  
Theoretical Study ◽  
Ionization Potentials ◽  
Dissociation Energies

Z-dependence of correlation effects and f values in the sodium iso-electronic sequence

1976 ◽  
Vol 54 (14) ◽  
pp. 1465-1481 ◽  
Author(s):  
Charlotte Froese Fischer
Keyword(s):  
Theoretical Study ◽  
Ionization Potentials ◽  
Initial Increase ◽  
Correlation Effects ◽  
Core Polarization ◽  
Hartree Fock ◽  
Analytic Expressions ◽  
Beam Foil

An accurate theoretical study of ionization potentials and f values in the sodium iso-electronic sequence has been performed using a frozen core, multi-configuration Hartree-Fock procedure.The Z-dependence of core-polarization and its effect on the transition integral are investigated. The initial increase in both these quantities as Z increases is explained in terms of a relative collapse in the size of the atom. Analytic expressions are derived for 3s–3p, 3s–4p, 3p–4s, and 4s–4p transition integrals.Core-polarization has reduced the f values for the 3s–3p transitions somewhat, but still leaves a discrepancy of up to 25% between theory and recent beam–foil results.

Theoretical Study of the Structure and Ionization Potentials of Proline

2020 ◽  
Vol 94 (7) ◽  
pp. 1427-1432
Author(s):  
Jinfeng Lu ◽  
Desu Meng ◽  
Fenghai Li ◽  
Mingxi Guo ◽  
Yang Li
Keyword(s):  
Theoretical Study ◽  
Ionization Potentials
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