Add to ORKGElectric field gradients (EFG) at nitrogen nuclei in some small and medium size molecules are calculated by the semiempirical CND0/2D and SCC-MO methods. A salient feature of our procedure is accurate evaluation of matrix elements ot the EFG operator. Hence, comparison of EFG values with the results or more sophisticated ab initio procedures obtained by suitable basis sets indicates flaws and shortcomings of the semiempirical schemes
The analytical energy gradient of the normalized elimination of the small component (NESC) method is...
The notion of formal atomic charges in molecules is probably the most debated issue in quantum chemi...
In this paper we suggest a new scheme for obtaining the electronic contribution to the electric fiel...
Electric field gradients (EFG) at nitrogen nuclei in some small and medium size molecules are calcul...
Electric field gradients (EFG) at nitrogen nuclei in some small and medium size molecules are calcul...
The electric field gradients (EFG) at the D. Li. N and O sites in the linear molecules LID, DF, DCN,...
The electric field gradients (EFG) at the D. Li. N and O sites in the linear molecules LID, DF, DCN,...
Analytical potential energy derivatives, based on the Hellmann-Feynman theorem, are presented for an...
In this paper, the molecular electrostatic potential energy V is first estimated from the electric f...
ABSTRACT: Approximate electronic trial wave function taken as the antisymmetrized product of strictl...
We calculated valence-electron vertical ionization potentials (VIPs) of nine small molecules, plus u...
Ph. D. Thesis.Electron density is the principle determinant of the characteristic properties of mol...
In this paper we suggest a new scheme for obtaining the electronic contribution to the electric fiel...
The analytical energy gradient of the normalized elimination of the small component (NESC) method is...
The semiempirical methods of quantum chemistry are reviewed, with emphasis on established neglect of...
The analytical energy gradient of the normalized elimination of the small component (NESC) method is...
The notion of formal atomic charges in molecules is probably the most debated issue in quantum chemi...
In this paper we suggest a new scheme for obtaining the electronic contribution to the electric fiel...
Electric field gradients (EFG) at nitrogen nuclei in some small and medium size molecules are calcul...
Electric field gradients (EFG) at nitrogen nuclei in some small and medium size molecules are calcul...
The electric field gradients (EFG) at the D. Li. N and O sites in the linear molecules LID, DF, DCN,...
The electric field gradients (EFG) at the D. Li. N and O sites in the linear molecules LID, DF, DCN,...
Analytical potential energy derivatives, based on the Hellmann-Feynman theorem, are presented for an...
In this paper, the molecular electrostatic potential energy V is first estimated from the electric f...
ABSTRACT: Approximate electronic trial wave function taken as the antisymmetrized product of strictl...
We calculated valence-electron vertical ionization potentials (VIPs) of nine small molecules, plus u...
Ph. D. Thesis.Electron density is the principle determinant of the characteristic properties of mol...
In this paper we suggest a new scheme for obtaining the electronic contribution to the electric fiel...
The analytical energy gradient of the normalized elimination of the small component (NESC) method is...
The semiempirical methods of quantum chemistry are reviewed, with emphasis on established neglect of...
The analytical energy gradient of the normalized elimination of the small component (NESC) method is...
The notion of formal atomic charges in molecules is probably the most debated issue in quantum chemi...
In this paper we suggest a new scheme for obtaining the electronic contribution to the electric fiel...