AbInitio Computation of Force Constants. II. The Estimation of Dissociation Energies from abinitio SCF Calculations

1975 ◽  
Vol 53 (23) ◽  
pp. 3599-3601 ◽  
Author(s):  
H. Bernhard Schlegel ◽  
Saul Wolfe ◽  
Fernando Bernardi
Keyword(s):  
Morse Potential ◽  
Force Constants ◽  
Hartree Fock ◽  
Dissociation Energies ◽  
Scf Calculations

The dissociation energies of second and third period hydrides have been estimated by fitting a Morse potential to the harmonic and cubic stretching force constants computed from abinitio wavefunctions. The estimates thus obtained are superior to dissociation energies computed by direct differences of Hartree–Fock energies.

A Quasi-Universal Internuclear Potential Energy Function for the Diatomic Halides

1970 ◽  
Vol 25 (12) ◽  
pp. 1932-1936
Author(s):  
Walter Yeranos
Keyword(s):  
Potential Energy ◽  
Potential Function ◽  
Energy Function ◽  
Morse Potential ◽  
Potential Energy Function ◽  
Internal Check ◽  
Dissociation Energies ◽  
Universal Correlation ◽  
Type V ◽  
Parameter Function

Abstract Taking into account the universal correlation of the force constants of halide bonds with their respective dissociation energies (excluding the fluorides), an internuclear potential energy function of the type V(r) = De (1-e-α(r-re))2 + β (1-δF,X) (r - re)2e-γ(r-re) has been proposed for the diatomic halides. α und β, in the latter are constants for a specific series, γ is determined from the rotational-vibrational constant αe, and the function reduces to the ordinary Morse potential function in the case of the fluorides. It, moreover, performs as well as the Hulburt-Hirschfelder 5-parameter function, and, unlike the latter, utilizes the anharmoni-city constant ωeXe as an internal check.

Analytic force constants for post‐Hartree–Fock wave functions: The simplest case

1983 ◽  
Vol 78 (3) ◽  
pp. 1607-1608 ◽  
Author(s):  
Yukio Yamaguchi ◽  
Yoshihiro Osamura ◽  
George Fitzgerald ◽  
Henry F. Schaefer
Keyword(s):  
Wave Functions ◽  
Force Constants ◽  
Hartree Fock
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