The Electronic Structure and the Nature of Chemical Bond of Crystalline Li12Si7. A Semiempirical Crystal Orbital (CO) Approach Based on the Self-Consistent-Field (SCF) Approximation in the Hartree-Fock (HF) Scheme Applied to One-Dimensional (1D) Subunits

1985 ◽  
Vol 89 (5) ◽  
pp. 465-481 ◽  
Author(s):  
Michael C. Böhm ◽  
Rafael Ramírez ◽  
Reinhard Nesper ◽  
Hans-Georg Von Schnering
Keyword(s):  
Electronic Structure ◽  
Chemical Bond ◽  
The Self ◽  
One Dimensional ◽  
Hartree Fock ◽  
Consistent Field ◽  
Crystal Orbital ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Nature Of Chemical Bond

APPROXIMATE WAVE FUNCTIONS OF Pb+++ BY THE METHOD OF SELF-CONSISTENT FIELD WITHOUT EXCHANGE

1959 ◽  
Vol 37 (9) ◽  
pp. 983-988 ◽  
Author(s):  
J. F. Hart ◽  
Beatrice H. Worsley
Keyword(s):  
Common Point ◽  
Wave Functions ◽  
The Self ◽  
Decimal Digit ◽  
Hartree Fock ◽  
The Core ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Approximate Wave

The FERUT program previously described for calculating Hartree–Fock wave functions by the method of the self-consistent field has been adapted to the configuration Pb+++. Although the exchange factors were omitted, the program was extended beyond its original scope in other respects, and an assessment of the difficulties so encountered is made. It might be noted, however, that, except in the case of the 4ƒ wave function, it was possible to begin all the integrations at a common point. Initial estimates were made from the Douglas, Hartree, and Runciman results for thallium. The estimates for the core functions were not assumed to be satisfactory. The errors in the final wave functions are considered to be no more than one or two units in the second decimal digit.

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