Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial Charges for Compounds Containing Si, S, and Cl Atoms

2003 ◽  
Vol 107 (41) ◽  
pp. 8687-8695 ◽  
Author(s):  
Adrienn Ruzsinszky ◽  
Gábor I. Csonka
Keyword(s):  
Total Energy ◽  
Enthalpies Of Formation ◽  
Rapid Estimation ◽  
Hartree Fock ◽  
Partial Charges ◽  
Cl Atoms

Rapid Estimation of Zero-Point Energies of Molecules Using Hartree−Fock Atomic Partial Charges

2003 ◽  
Vol 107 (11) ◽  
pp. 1833-1839 ◽  
Author(s):  
Adrienn Ruzsinszky ◽  
Sándor Kristyán ◽  
József L. Margitfalvi ◽  
Gábor I. Csonka
Keyword(s):  
Zero Point ◽  
Rapid Estimation ◽  
Hartree Fock ◽  
Partial Charges

The quantum theory of lattice dynamics. Il

1969 ◽  
Vol 310 (1500) ◽  
pp. 89-99 ◽  
Keyword(s):  
Quantum Theory ◽  
Total Energy ◽  
Ground State ◽  
Lattice Dynamics ◽  
Equilibrium Configuration ◽  
Third Order ◽  
Hartree Fock

Expressions are derived for the expansion of the total energy of the electrons in their ground state in a crystal in powers of displacements of the nuclei from their equilibrium configuration. The expansion is taken up to third order on the basis of the coupled Hartree-Fock equations and thus one obtains expressions for the electronic contributions to the dynamical and anharmonic tensors.

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