Intrinsic minimal atomic basis representation of molecular electronic wavefunctions

2010 ◽  
Vol 111 (12) ◽  
pp. 2851-2867 ◽  
Author(s):  
Dimitri N. Laikov
Keyword(s):  
Molecular Electronic ◽  
Electronic Wavefunctions

scholarly journals Independent Sources of Information-Theoretic Descriptors of Electronic States

2020 ◽  
pp. 106-115
Author(s):  
Roman F. Nalewajski
Keyword(s):  
Information Sources ◽  
Electronic States ◽  
The State ◽  
Sources Of Information ◽  
Molecular Electronic ◽  
Information Theoretic ◽  
State Entropy ◽  
Phase Current ◽  
Electronic Wavefunctions ◽  
Information Order

The need for resultant measures of the Information-Theoretic (IT) content of molecular electronic wavefunctions, combining the information contributions due to the probability and phase/current distributions, is reemphasized. Complementary measures of the state entropy (disorder) and information (order) contents are reexamined, the continuities of wavefunction components are summarized, and the probability acceleration concept is used to determine the current and information sources. The experimental elimination of the state uncertainties is discussed and limitations in this information-acquirement process imposed by the Heisenberg indeterminacy principle are commented upon.

Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model

1982 ◽  
Vol 71 (1) ◽  
pp. 41-49 ◽  
Author(s):  
Klaus Ruedenberg ◽  
Michael W. Schmidt ◽  
Mary M. Gilbert ◽  
S.T. Elbert
Keyword(s):  
Molecular Electronic ◽  
Electronic Wavefunctions

Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations

1982 ◽  
Vol 71 (1) ◽  
pp. 65-78 ◽  
Author(s):  
Klaus Ruedenberg ◽  
Michael W. Schmidt ◽  
Mary M. Gilbert ◽  
S.T. Elbert
Keyword(s):  
Molecular Electronic ◽  
Electronic Wavefunctions

On the display of basic properties of the molecular electronic wavefunctions in the (e,2e) quasielastic knockout experiments

1975 ◽  
Vol 63 (4) ◽  
pp. 1541-1546 ◽  
Author(s):  
V. G. Levin ◽  
V. G. Neudatchin ◽  
A. V. Pavlitchenkov ◽  
Yu. F. Smirnov
Keyword(s):  
Molecular Electronic ◽  
Basic Properties ◽  
Electronic Wavefunctions

Are atoms sic to molecular electronic wavefunctions? II. Analysis of fors orbitals

1982 ◽  
Vol 71 (1) ◽  
pp. 51-64 ◽  
Author(s):  
Klaus Ruedenberg ◽  
Michael W. Schmidt ◽  
Mary M. Gilbert
Keyword(s):  
Molecular Electronic ◽  
Electronic Wavefunctions
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