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

1986 ◽  
Vol 85 (5) ◽  
pp. 2831-2835 ◽  
Author(s):  
J. Waite ◽  
M. G. Papadopoulos
Keyword(s):  
Perturbation Theory ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
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

Ab initio study of the cyclopropane–hydrogen fluoride dimer

1991 ◽  
Vol 87 (9) ◽  
pp. 1293-1296 ◽  
Author(s):  
John Simon Craw ◽  
Marco Antonio Chaer Nascimento ◽  
Mozart N. Romos
Keyword(s):  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Ab Initio Study

Ab initio Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art

1992 ◽  
Vol 341 (1661) ◽  
pp. 203-210 ◽  
Keyword(s):  
Ab Initio ◽  
State Of The Art ◽  
Basis Set ◽  
Equilibrium Geometry ◽  
Mulliken Population ◽  
Atomic Orbitals ◽  
Oxygen Ions ◽  
Hartree Fock ◽  
Ionic Compounds ◽  
Mn Oxides

The periodic ab initio Hartree-Fock approach is applied to the Li, Na, K, Be, Mg, Ca and Mn oxides, and to Al 2 O 3 (corundum) and SiO 2 (a-quartz). A local basis set (‘atomic orbitals’) is used. The equilibrium geometry, the formation energy and the bulk modulus are calculated, with reasonable agreement with experiment. The influence of the environment on the oxygen ions is discussed through the Mulliken population and band structure data.

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