Sur le calcul variationnel des propriétés moléculaires

Dupont-Bourdelet, Françoise; Tillieu, Jacques; Guy, Jean

doi:10.1051/jphysrad:019610022010900

Cited by 5 publications

(2 citation statements)

References 5 publications

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“…Condition ($, I $1) = 0, which involves (Olr10) = 0 (i.e., the r origin is at the center of electronic charge), ensures that is normalized through second order, and the minimal second order energy is [ 15,201 + (If (+, 1 # 0 and E"' # 0, the u , solution for v = 0 does not give the minimal second-order energy, and the former E'*' expression is no longer available [21]).…”

Section: Time-dependent Schrodinger Equation At the First-order Pertumentioning

confidence: 99%

Electric field variant ket for the calculation of dynamic polarizabilities. Application to H₂O and N₂

Rérat

1989

Int J of Quantum Chemistry

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The use of a new time-dependent ket, variationally determined as a linear combination of Slater determinants associated with an electric field variant factor, provides an efficient technique for the calculation of dynamic polarizability tensors. Including electron correlation, the method is applied to the evaluation of the frequency-dependent polarizability of H 2 0 and Nz and can be used even when the photon energy is near the excitation energy. With relatively small basis sets, calculated polarizabilities and resonance frequencies are in good agreement with experimental values for H,O but have to be improved for Nz.

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Section: Time-dependent Schrodinger Equation At the First-order Pertumentioning

confidence: 99%

Electric field variant ket for the calculation of dynamic polarizabilities. Application to H₂O and N₂

Rérat

1989

Int J of Quantum Chemistry

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“…In our previous papers [1,22,23] we developed a variationperturbation approach [24,25] based on the use of a timedependent gauge-invariant (TDGI) operator able to give dynamic dipole polarizabilities a(u). This TDGI approach is used here and extended in order to obtain the third-order energy and to achieve the first dynamic hyperpolarizabilities from the erst-order perturbed ket function.…”

Section: Introductionmentioning

confidence: 99%

Time-dependent gauge-invariant approach to the calculation of dynamic hyperpolarizabilities: Application to FH and LiH

1992

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The variation-perturbation approach with a time-dependent electric Geld is used in order to obtain the third-order energy and to find the first hyperpolarizability with the first-order perturbed function.The function used is the same as the one described in a previous paper [M. Rerat, M. Merawa, and C. Pouchan, Phys. Rev. A 45, 6263 (1992)] relative to dynamic polarizability calculations Rom a timedependent gauge-invariant method. Static-hyperpolarizability components are given for FH and LiH and discussed in comparison with previous calculations. Dynamic components are calculated for the electro-optic Pockels efFect up to the first resonances.

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Magnetische Effekte in zweiatomigen ¹Σ‐Molekülen

Schlier

1961

Fortschr. Phys.

106

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Sur le calcul variationnel des propriétés moléculaires

Cited by 5 publications

References 5 publications

Electric field variant ket for the calculation of dynamic polarizabilities. Application to H₂O and N₂

Electric field variant ket for the calculation of dynamic polarizabilities. Application to H₂O and N₂

Time-dependent gauge-invariant approach to the calculation of dynamic hyperpolarizabilities: Application to FH and LiH

Magnetische Effekte in zweiatomigen ¹Σ‐Molekülen

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Sur le calcul variationnel des propriétés moléculaires

Cited by 5 publications

References 5 publications

Electric field variant ket for the calculation of dynamic polarizabilities. Application to H2O and N2

Electric field variant ket for the calculation of dynamic polarizabilities. Application to H2O and N2

Time-dependent gauge-invariant approach to the calculation of dynamic hyperpolarizabilities: Application to FH and LiH

Magnetische Effekte in zweiatomigen 1Σ‐Molekülen

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Electric field variant ket for the calculation of dynamic polarizabilities. Application to H₂O and N₂

Electric field variant ket for the calculation of dynamic polarizabilities. Application to H₂O and N₂

Magnetische Effekte in zweiatomigen ¹Σ‐Molekülen