Using the Hellmann-Feynman and virial theorems, a simple method has been developed to correct the potential energy curve of molecules obtained by an approximate calculation. The method is applied to the potential energy curves of N2, O2, F2, and CO calculated by the multiple scattering SCF-Xα theory, as an illustration
Potential energy curves for the X(sup 1)sigma+ and V(sup 1)sigma+ states of HF and DF have been calc...
The general Hellmann-Feynman theorem (derivative of energy with respect to a parameter = expectation...
Based on the algebraic method (AM) and the energy consistent method (ECM), an AM-ECM proto...
A new interpretation of the ordinate in a Walsh diagram for a polyatomic molecule is suggested in te...
This research was sponsored by the U. S. Atomic Energy Commission under contract with Union Carbide ...
The usual virial theorem, relating kinetic and potential energy, is extended to a molecule by the us...
The ab initio calculation of molecular geometrical properties in the Hellmann±Feynman approximation ...
Author Institution: New York University, Chemistry DepartmentComputation of the potential energy cur...
WOS: 000407613000044In this work, we suggest an alternative method for evaluating the internal energ...
In this paper, the molecular electrostatic potential energy V is first estimated from the electric f...
Contains fulltext : 7034.pdf (publisher's version ) (Open Access
Author Institution: Chemistry Department, New York UniversityThis work was sponsored by the National...
The purpose of this thesis is to calculate the potential and the wavefunctions associated with the g...
Author Institution: Department of Physics, Sofia University, 5 J. Bourchier blvd, 1164 SofiaIn the y...
Consiglio Nazionale delle Ricerche - Biblioteca Centrale - P.le Aldo Moro, 7 , Rome / CNR - Consigli...
Potential energy curves for the X(sup 1)sigma+ and V(sup 1)sigma+ states of HF and DF have been calc...
The general Hellmann-Feynman theorem (derivative of energy with respect to a parameter = expectation...
Based on the algebraic method (AM) and the energy consistent method (ECM), an AM-ECM proto...
A new interpretation of the ordinate in a Walsh diagram for a polyatomic molecule is suggested in te...
This research was sponsored by the U. S. Atomic Energy Commission under contract with Union Carbide ...
The usual virial theorem, relating kinetic and potential energy, is extended to a molecule by the us...
The ab initio calculation of molecular geometrical properties in the Hellmann±Feynman approximation ...
Author Institution: New York University, Chemistry DepartmentComputation of the potential energy cur...
WOS: 000407613000044In this work, we suggest an alternative method for evaluating the internal energ...
In this paper, the molecular electrostatic potential energy V is first estimated from the electric f...
Contains fulltext : 7034.pdf (publisher's version ) (Open Access
Author Institution: Chemistry Department, New York UniversityThis work was sponsored by the National...
The purpose of this thesis is to calculate the potential and the wavefunctions associated with the g...
Author Institution: Department of Physics, Sofia University, 5 J. Bourchier blvd, 1164 SofiaIn the y...
Consiglio Nazionale delle Ricerche - Biblioteca Centrale - P.le Aldo Moro, 7 , Rome / CNR - Consigli...
Potential energy curves for the X(sup 1)sigma+ and V(sup 1)sigma+ states of HF and DF have been calc...
The general Hellmann-Feynman theorem (derivative of energy with respect to a parameter = expectation...
Based on the algebraic method (AM) and the energy consistent method (ECM), an AM-ECM proto...
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