David M. Bishop

Accurate prediction of static polarizabilities and hyperpolarizabilities. A study on FH (X 1Σ

All the independent components of the α, β, γ, A, C, E, and B tensors were computed near the Hartree–Fock limit for the ground state of hydrogen fluoride, FH (1σ22σ23σ21πx21πy2, X 1Σ+). Higher polarizabilities were found to be strongly basis‐set dependent, even when quite close to the Hartree–Fock limit. The inconsistency of the previous theroetical predictions was examined and solutions to existing problems proposed. The following values were found for the isotropy and the anisotropy of the α, β, and γ tensors (in a.u.): ᾱ=4.905, Δα=1.272, β=−5.9, Δβ=−7.9, γ=334, Δ1γ=−126, and Δ2γ=−70.

Moment functions (including static dipole polarisabilities) and radiative corrections for H2

Calculations are reported of the moment functions Sk, including the static dipole polarisability, for the 1s sigma g state of H2+ for internuclear separations of 0.2 to 10.0 Bohr and of the Bethe logarithm for separations of 0.2 to 4.0 Bohr. The values of the Bethe logarithm are used to estimate the radiative corrections to the vibrational energy levels of the 1s sigma g state of H2+.

Electric polarizabilities and hyperpolarizabilities for the ground state of the nitrogen molecule

The static polarizabilities of the ground state of N2 were calculated at three different internuclear separations in the LCAO-SCF-MO approximation. All independent components of electric polarizability tensors up to the fourth rank were included. The isotropy and anisotropy of the γ tensor are γ = 766, Δ1γ = 2264 and Δ2γ = -76e 4 a 4 0 E -3 h respectively (at the experimental internuclear separation of 2·0744 a 0).

Dipole and higher order polarizabilities of the 10-electron systems

Static electric polarizabilities were calculated for the 10-electron isoelectronic series OH-, F-, NeH+ and Mg2+ in the LCAO-SCF-MO approximation. All the independent components of all polarizability tensors up to the fourth rank were included in the study. The isotropic components of the fourth order polarizability tensors C, B and γ are, in atomic units, [Cbar] = 69.10, 35.19, 1.79 and 0.24, [Bbar] = -2286, -552, -6 and -0.3 and = 94600, 12900, 24 and 0.6 for OH-, F- NeH+ and Mg2+, respectively.

Electric moments, polarizabilities and hyperpolarizabilities for BH(X1Σ+ and CH+ (X1Σ+)

Abstract The electric moments and static polarizabilities of BH(1σ22σ23σ2, X1Σ+) and CH+ (1σ22σ23σ2, X1Σ+) were calculated at the experimental internuclear separation in the LCAO SCF MO approximation. Most of the molecular properties reported in this paper for BH and CH+ appear for the first time and should be close to the Hartree—Fock limit. All tensors up to the fourth rank have been included in this study. The isotropy and anisotropy of the α, β and γ tensors are, in atomic units. α = 22.71, Δα = −0.26, β = 55.1, Δβ = −183.7, γ = 12428, Δ1γ = 37895, Δ2γ = 25120 for BH and α = 7.73, Δα = 0.39, β = −12.4, Δβ = −11.7, γ = 344, Δ1γ = 1515, Δ2γ = 750 for CH+.

On the electric polarisabilities of Li+(1S), Li(2S) and Li-(1S)

The dipole polarisability alpha and the higher polarisabilities C, B and gamma have been calculated for Li+, Li and Li- at close to the Hartree-Fock limit. All the electric polarisability tensors up to the fourth rank have been included in this study. The contributions of these tensors to the simple potentials Li-e-, Li-H+, Li-He2+ lead to deductions about the chemical behaviour of the lithium atom.

On the dipole and higher polarizabilities of Ne(1S)

Abstract The dipole polarizability and the higher-order polarizabilities of Ne( 1 S) are calculated in the LCAO SCF approximation. The higher polarizabilities are found to be strongly basis-set dependent. Our final values for α, C, B and γ are 2.37, 2.04, -13.6 and 78 (in atomic units).

HF SCF electric polarizabilities and hyperpolarizabilities for the ground state of the hydrogen molecule

Using Hartree-Fock SCF wavefunctions all independent components of all electric polarizability and hyperpolarizability tensors up to the fourth rank have been calculated for the ground state of the hydrogen molecule. Our values for the isotropic components of the α,γ, C and B tensors are 5.13 e2a02Eh−1, 683e4a04Eh−3 , 8.03e2a04Eh−1 and −76.4 e3a04Eh−2 at the experimental internuclear separation of 1.401146 a0.

Dynamic polarizabilities and hyperpolarizabilities of the hydrogen negative ion

Dynamic dipole ( alpha ), quadrupole (C), dipole-quadrupole (B) polarizabilities and hyperpolarizabilities ( gamma ) of H-, for frequencies below the ionization threshold, have been calculated using accurate, explicitly electron-correlated wavefunctions. The static values are alpha =2.06165*102 au, C=2.5916*103 au, B=-4.843*105 au and gamma =8.03*107 au.

On the electric polarisabilities of argon

The dipole polarisability alpha and the higher order polarisabilities C, B and gamma for the ground state of Ar have been calculated close to the Hartree-Fock limit. The importance of the contribution of the higher order polarisabilities to atom-charge potentials such as Ar-e-, Ar-H+, Ar-He2+ and Ar-Li3+ is emphasised. The final values for alpha , C, B and gamma are, in atomic units, 10.73, 16.42, -141 and 1190 respectively.