A comparison of the geometrical sequence formula and the well-tempered formulas for generating GTO basis orbital exponents

1990 ◽  
Vol 175 (4) ◽  
pp. 289-291 ◽  
Author(s):  
S. Huzinaga ◽  
B. Miguel
Keyword(s):  
Orbital Exponents

Beschreibung der Richtung des elektrischen Dipolmomentvektors 14 durch Slater-Orbitalexponenten, / The Direction of the Electric Dipole Moment Vector μ⃗ as Inferred from Slater Orbital Exponents

1975 ◽  
Vol 30 (7-8) ◽  
pp. 550-553
Author(s):  
Paul Machmer
Keyword(s):  
Dipole Moment ◽  
Electric Dipole Moment ◽  
Electric Dipole ◽  
Population Analysis ◽  
Electron Population ◽  
Slater Orbital ◽  
Moment Vector ◽  
Molecular Ground State ◽  
Heteronuclear Molecules ◽  
Orbital Exponents

By means of Slater orbital exponents it is possible to differentiate between the positive and the negative end of the permanent electric dipole of diatomic heteronuclear molecules. Thus Slater orbital exponents hold a clue to the direction of the electric dipole moment vector μ⃗ of the molecular ground state. A comparison with electron population analysis is made.

Electronegativities and Gaussian Orbital Exponents

1973 ◽  
Vol 28 (11) ◽  
pp. 1828-1831
Author(s):  
S. Szöke ◽  
H. Preuß
Keyword(s):  
Gaussian Type ◽  
Orbital Exponents ◽  
Gaussian Orbital

A method for selecting orbital exponents for Gaussian type functions (αg’s) may be based on a connection between these exponents and Pauling electronegativities (ε’s). An analogous relationship between αg’s and ε’s would be expected: GTO exponents derived by different authors give αg/ε2’s which are approximately constants. A number of GTO sets recommended by several authors have been revised.

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