scholarly journals Erratum: The second hyperpolarizability of HCl and the effect of basis set variation on this property in hydrogen fluoride by fully coupled Hartree–Fock perturbation theory with a method for circumventing the transformation of two‐electron integrals. An ab initio study [J. Chem. Phys. 85, 2831 (1986)]

1988 ◽  
Vol 89 (6) ◽  
pp. 3931-3931
Author(s):  
J. Waite ◽  
M. G. Papadopoulos
Keyword(s):  
Perturbation Theory ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Chem Phys ◽  
Basis Set ◽  
Ab Initio Study ◽  
Second Hyperpolarizability ◽  
Hartree Fock ◽  
Fully Coupled

Electric Quadrupole Moment of the 14N Nucleus Determined by ab initio Cl Calculation on NH3

1986 ◽  
Vol 41 (1-2) ◽  
pp. 163-165 ◽  
Author(s):  
Tae-Kyu Ha
Keyword(s):  
Electric Field Gradient ◽  
Ab Initio ◽  
Electric Quadrupole ◽  
Quadrupole Coupling Constant ◽  
Basis Set ◽  
Electric Quadrupole Moment ◽  
Coupling Constant ◽  
Hartree Fock ◽  
Quadrupole Coupling ◽  
Constant E

Based on the calculated electric field gradient (q) from ab initio Cl wavefunctions with largebasis set (including ƒ functions on N and d functions on H) and the experimental nuclearquadrupole coupling constant (e Q q) for nitrogen in NH3, an improved value o f the quadrupole moment of 14N is proposed as Q (14N ) = 2.08 x 10-26cm2. The value calculated using a wavefunctionnear the Hartree-Fock limit enlarged ≈ 10% by the Cl treatment.

Hartree-fock ab initio study of relaxation and electronic structure of lithium oxide slabs

1991 ◽  
Vol 52 (9) ◽  
pp. 1155-1164 ◽  
Author(s):  
Albert Lichanot ◽  
Michel Gelize ◽  
Christiane Larrieu ◽  
Cesare Pisani
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Lithium Oxide ◽  
Ab Initio Study ◽  
Hartree Fock
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