Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions

2016 ◽  
Vol 144 (20) ◽  
pp. 204110 ◽  
Author(s):  
Frank E. Harris
Keyword(s):  
Kinetic Energy ◽  
Wave Functions ◽  
Matrix Elements ◽  
Energy Matrix

Kinetic Energy Matrix Elements for Linear Molecules

1951 ◽  
Vol 19 (7) ◽  
pp. 982-983 ◽  
Author(s):  
Salvador M. Ferigle ◽  
Arnold G. Meister
Keyword(s):  
Kinetic Energy ◽  
Matrix Elements ◽  
Energy Matrix ◽  
Linear Molecules

scholarly journals Intercombination Transitions between Levels X1Σg+ and A 3Πu in C2

1987 ◽  
Vol 120 ◽  
pp. 103-105
Author(s):  
J. Le Bourlot ◽  
E. Roueff
Keyword(s):  
Transition Probabilities ◽  
Energy Levels ◽  
Wave Functions ◽  
Spin Orbit Coupling ◽  
Energy Matrix ◽  
First Order ◽  
Emission Transition ◽  
Intercombination Transition ◽  
The One ◽  
Potential Curves

We present a new calculation of intercombination transition probabilities between levels X1Σg+ and a 3Πu of the C2 molecule. Starting from experimental energy levels, we calculate RKR potential curves using Leroy's Near Dissociation Expansion (NDE) method; these curves give us wave functions for all levels of interest. We then compute the energy matrix for the four lowest states of C2, taking into account Spin-Orbit coupling between a 3Πu and A 1Πu on the one hand and X 1Σ+g and b 3Σg− on the other. First order wave functions are then derived by diagonalization. Einstein emission transition probabilities of the Intercombination lines are finally obtained.

scholarly journals Optics of Chromites and Charge-Transfer Transitions

2008 ◽  
Vol 2008 ◽  
pp. 1-4 ◽  
Author(s):  
Andrei V. Zenkov
Keyword(s):  
Charge Transfer ◽  
Simple Structure ◽  
Electric Dipole Transition ◽  
Wave Functions ◽  
Final States ◽  
Matrix Elements ◽  
Cluster Approach ◽  
Electron Wave ◽  
Charge Transfer Transitions ◽  
Transition Modeling

Specific features of the charge-transfer (CT) states and O2p→Cr3d transitions in the octahedral (CrO6)9− complex are considered in the cluster approach. The reduced matrix elements of the electric-dipole transition operator are calculated on many-electron wave functions of the complex corresponding to the initial and final states of a CT transition. Modeling the optic spectrum of chromites has yielded a complicated CT band. The model spectrum is in satisfactory agreement with experimental data which demonstrates the limited validity of the generally accepted concept of a simple structure of CT spectra.

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