Configuration-interaction approach for high-lying singly and doubly excited states of two-electron systems

2001 ◽  
Vol 63 (4) ◽  
Author(s):  
G. Lagmago Kamta ◽  
B. Piraux ◽  
A. Scrinzi
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Electron Systems ◽  
Doubly Excited States ◽  
Doubly Excited ◽  
Interaction Approach

Time-dependent perturbation calculation for the doubly excited states in two-electron systems

1989 ◽  
Vol 136 (7-8) ◽  
pp. 423-427 ◽  
Author(s):  
D. Ray ◽  
B. Kundu ◽  
P.K. Mukjerjee ◽  
K. Ohtsuki ◽  
Kimio Ohno
Keyword(s):  
Excited States ◽  
Time Dependent ◽  
Electron Systems ◽  
Perturbation Calculation ◽  
Doubly Excited States ◽  
Doubly Excited

Configuration interaction study of the electronic spectrum of methinophosphide, HCP

1990 ◽  
Vol 68 (6) ◽  
pp. 499-507 ◽  
Author(s):  
S. P. Karna ◽  
P. J. Bruna ◽  
F. Grein
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Stable States ◽  
Excitation Energies ◽  
Doubly Excited States ◽  
Plane Component ◽  
Doubly Excited ◽  
State 1

Ab initio configuration interaction (CI) studies were performed on low-lying linear and nonlinear states of methinophosphide (HCP), using large basis sets with polarization and s, p Rydberg functions, and extensive multireference CI wave functions. Potential curves for linear states of HCP as functions of RCP and RCH and for nonlinear states as functions of αHCP were obtained, from which spectroscopic constants Te, Re, and ωe were evaluated. For the X1Σ+ ground state, the energy of dissociation into H + CP and the dipole moment were also calculated. The assignment of states based on the observed spectrum had to be revised in several instances. The ã state remained 13Σ+ (or 13A′), but the [Formula: see text] state became 13A″, the [Formula: see text] state, 13Δ, the à and [Formula: see text] states remained 11A″ and 21A′, respectively, [Formula: see text] was not seen as a seperate state, and [Formula: see text] became 13Σ−. In the energy range from 0 to 8 eV, 22 linear and 11 nonlinear stable states were found. Nonlinear states were stabilized for excitations from π(9a′, 2a″) into the in-plane component of π*, 10a′. Several doubly excited states of the type π2 → π*2 were bound, lying at relatively small excitation energies.

Z-DEPENDENCE OF THE ENERGY LEVELS AND AUTOIONIZATION PROBABILITIES FOR DOUBLY EXCITED STATES 2l 3l' OF THE TWO-ELECTRON SYSTEMS

1989 ◽  
Vol 50 (C1) ◽  
pp. C1-583-C1-588
Author(s):  
M. CORNILLE ◽  
J. DUBAU ◽  
F. BELY-DUBAU ◽  
P. FAUCHER ◽  
U. I. SAFRONOVA
Keyword(s):  
Excited States ◽  
Energy Levels ◽  
Electron Systems ◽  
Doubly Excited States ◽  
Doubly Excited
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