Ab initio coupled Hartree–Fock study of the Bloembergen effect on paramagnetic systems: SiH3 radical

Karna, Shashi P.

doi:10.1002/(sici)1096-987x(199909)20:12<1274::aid-jcc7>3.3.co;2-z

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“…This feature of the paramagnetic systems often leads to some interesting effects in the presence of external electric field. 27,28 In the present study, eq 2 is used to analyze the similarity and differences in the contributions from different spins to the total polarizability. Similar to eq 2, the first-hyperpolarizability tensor, β(-ω σ ;ω a ,ω b ), is written in the TDUHF approach 24…”

Section: Theory and Calculationsmentioning

confidence: 99%

“…However, in the case of paramagnetic systems, as has been noted before, the electric polarization of electrons with different spins may vary from each other in sign, magnitude, or both. This feature of the paramagnetic systems often leads to some interesting effects in the presence of external electric field. , In the present study, eq 2 is used to analyze the similarity and differences in the contributions from different spins to the total polarizability.…”

Section: Theory and Calculationsmentioning

confidence: 99%

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Nonlinear Optical Properties of Threefold Coordinated Paramagnetic Si Centers: An ab Initio Time-Dependent Hartree−Fock Study on SiH₃ Radical

Karna

2000

J. Phys. Chem. A

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Static and dynamic (hyper)polarizabilities of SiH3 radical have been calculated by ab initio time-dependent unrestricted Hartree−Fock method with the use of a double-ζ plus polarization basis set. In order to examine the effect of a Si dangling bond on the polarizabilities, calculations have also been performed on the diamagnetic SiH4 molecule using the same method and the basis set. A comparison of the polarizabilities of the two systems reveals that a dangling bond at the Si atom causes only a minor change in the value of polarizability, α. However, a Si-dangling bond in the case of SiH3 distorts the symmetry in the charge distribution in such a way that the dipole moment, μ, and the first-hyperpolarizability coefficient, β, become nonzero. The calculations also reveal that the contributions of the α-spin electrons and β-spin electrons to (hyper)polarizabilities of the SiH3 radical substantially differ from each other. The magnitude of hyperpolarizability coefficient is found to be determined by the contributions from different spins.

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Section: Theory and Calculationsmentioning

confidence: 99%

Section: Theory and Calculationsmentioning

confidence: 99%

Nonlinear Optical Properties of Threefold Coordinated Paramagnetic Si Centers: An ab Initio Time-Dependent Hartree−Fock Study on SiH₃ Radical

Karna

2000

J. Phys. Chem. A

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Ab initio coupled Hartree–Fock study of the Bloembergen effect on paramagnetic systems: SiH3 radical

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Nonlinear Optical Properties of Threefold Coordinated Paramagnetic Si Centers: An ab Initio Time-Dependent Hartree−Fock Study on SiH₃ Radical

Nonlinear Optical Properties of Threefold Coordinated Paramagnetic Si Centers: An ab Initio Time-Dependent Hartree−Fock Study on SiH₃ Radical

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Ab initio coupled Hartree–Fock study of the Bloembergen effect on paramagnetic systems: SiH3 radical

Cited by 1 publication

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Nonlinear Optical Properties of Threefold Coordinated Paramagnetic Si Centers: An ab Initio Time-Dependent Hartree−Fock Study on SiH3 Radical

Nonlinear Optical Properties of Threefold Coordinated Paramagnetic Si Centers: An ab Initio Time-Dependent Hartree−Fock Study on SiH3 Radical

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Nonlinear Optical Properties of Threefold Coordinated Paramagnetic Si Centers: An ab Initio Time-Dependent Hartree−Fock Study on SiH₃ Radical

Nonlinear Optical Properties of Threefold Coordinated Paramagnetic Si Centers: An ab Initio Time-Dependent Hartree−Fock Study on SiH₃ Radical