An SCF wavefunction has been used to calculate the dependence of the electric field gradient at the Cl nucleus in HCl on external non-uniform fields. Analytic coupled Hartree–Fock and numerical methods have been used to find the series of response properties (generalised Sternheimer shieldings) for perturbation by a field and its first three gradients. These parameters have been used in an electrostatic model of the 35Cl quadrupole coupling constant in weakly bound complexes BHCl, where B is a base such as H3N, HCN, CH3CN, H3P and OC. Slow convergence of the series explains the discrepancy between previously published values for the linear dependence of the Cl field gradient on an external uniform field
Coupled Hartree-Fock perturbation theory is applied in accurate ab initio calculations of molecular ...
The electric field gradients at the central deuterons in one hundred clusters consisting of heavy wa...
The electric shielding of a nucleus in a molecule can be expressed in terms of the gradient of the m...
An SCF wavefunction has been used to calculate the dependence of the electric field gradient at the ...
A series of tensors is defined to describe the response to external electric and magnetic fields of ...
The electric field gradient (EFG) at the nucleus, the generalized Sternheimer shielding constants, a...
The basis set dependence of density functional theory computed electric field gradients (EFG) in 3d ...
Matrix effects on the optimized geometries and the electronic properties of acid-base complexes XHB,...
Electronic structure calculations of electric field gradients (EFG) at the nuclei of the anions F-, ...
The project consists in the study and analysis of the chemical information that can be obtained in t...
Electronic structure calculations of electric field gradients (EFG) at the nuclei of the anions F-, ...
Electric field gradients (EFGs) were computed for the first-row transition metal nuclei in Cr(C6H6)(...
The electric shielding tensor at nuclei in the molecules H2O, NH3, CH4 and CO has been evaluated via...
The interaction Hamiltonian within the Bloch gauge for the potentials of the electric field has been...
$^{\dag}$ Supported by the National Science Foundation.Author Institution: Department of Chemistry, ...
Coupled Hartree-Fock perturbation theory is applied in accurate ab initio calculations of molecular ...
The electric field gradients at the central deuterons in one hundred clusters consisting of heavy wa...
The electric shielding of a nucleus in a molecule can be expressed in terms of the gradient of the m...
An SCF wavefunction has been used to calculate the dependence of the electric field gradient at the ...
A series of tensors is defined to describe the response to external electric and magnetic fields of ...
The electric field gradient (EFG) at the nucleus, the generalized Sternheimer shielding constants, a...
The basis set dependence of density functional theory computed electric field gradients (EFG) in 3d ...
Matrix effects on the optimized geometries and the electronic properties of acid-base complexes XHB,...
Electronic structure calculations of electric field gradients (EFG) at the nuclei of the anions F-, ...
The project consists in the study and analysis of the chemical information that can be obtained in t...
Electronic structure calculations of electric field gradients (EFG) at the nuclei of the anions F-, ...
Electric field gradients (EFGs) were computed for the first-row transition metal nuclei in Cr(C6H6)(...
The electric shielding tensor at nuclei in the molecules H2O, NH3, CH4 and CO has been evaluated via...
The interaction Hamiltonian within the Bloch gauge for the potentials of the electric field has been...
$^{\dag}$ Supported by the National Science Foundation.Author Institution: Department of Chemistry, ...
Coupled Hartree-Fock perturbation theory is applied in accurate ab initio calculations of molecular ...
The electric field gradients at the central deuterons in one hundred clusters consisting of heavy wa...
The electric shielding of a nucleus in a molecule can be expressed in terms of the gradient of the m...
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