Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH

Costa, Marcello F.; Ribeiro, Mauro C. C.

doi:10.1590/s0100-40422006000600023

Cited by 8 publications

(6 citation statements)

References 21 publications

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“…where a is the LiH mean polarizability. Recent QCISD(T) calculations 27 have estimated a value of a = 28.3 a.u. Using this value of a, the estimated Langevin rate constant using eqn (10) is 4.8 Â 10 À9 cm 3 s À1 , while the RWP rate constant summed over the two reaction channels calculated in this work is 2.2 Â 10 À9 cm 3 s À1 at T = 200 K. The corresponding QCT total rate constant is 2.0 Â 10 À9 cm 3 s À1 .…”

Section: Rate Constantsmentioning

confidence: 99%

Real wave packet and quasiclassical trajectory studies of the H⁺+ LiH reaction

Bulut

Castillo

Aoiz

et al. 2008

Phys. Chem. Chem. Phys.

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Time-dependent real wave packet (RWP) and quasiclassical trajectory (QCT) calculations have been carried out to study the H(+) + LiH reaction on the ab initio potential-energy surface of Martinazzo et al. [J. Chem. Phys., 2003, 119, 11241]. Total initial state-selected and final state-resolved reaction probabilities for the two possible reaction channels, H(2)(+) + Li and LiH + H(+), have been calculated for total angular momentum J=0 at a broad range of collision energies. Integral cross sections and thermal rate coefficients have been calculated using the QCT method and from the corresponding J=0 RWP reaction probabilities by means of a capture model. The calculated thermal rate coefficients are found to be nearly independent of temperature in the 100-500 K interval with a value of approximately 10(-9) cm(3) s(-1), which is in good agreement with estimates used in evolutionary models of early-Universe lithium chemistry. The RWP results are found to be in good agreement overall with the corresponding QCT calculations.

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Section: Rate Constantsmentioning

confidence: 99%

Real wave packet and quasiclassical trajectory studies of the H⁺+ LiH reaction

Bulut

Castillo

Aoiz

et al. 2008

Phys. Chem. Chem. Phys.

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“…Most studies that are relevant to the calculation of the contribution of vibrational and rotational motion of molecules to electric properties address the analysis of the influence of zero-point vibrations [15,[23][24][25][26][27][28][29][30][31][32][33][34], whereas the dependence of dipole moment on the vibrational quantum number was studied only for few diatomic and polyatomic molecules [17,[35][36][37]. The estimation of the state-specific values of polarizability is considerably more problematic.…”

Section: Introductionmentioning

confidence: 99%

Influence of vibrations and rotations of diatomic molecules on their physical properties: I. Dipole moment and static dipole polarizability

Loukhovitski

Sharipov

Starik

2016

J. Phys. B: At. Mol. Opt. Phys.

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Electronic dipole moment and static polarizability functions for some diatomic molecules (H2, N2, O2, NO, OH, CO, CH, HF and HCl) that are important for combustion and atmospheric chemistry are calculated by using ab initio methods over a broad range of internuclear distances. Using the ab initio calculated data on the electric properties and potential energy functions, the effective values of dipole moment and static polarizability as well as the energy levels of these molecules in individual vibrational and rotational states until the dissociation threshold are determined. It is revealed that, for the ground electronic states of molecules under study, the excitation of molecule vibrations can affect the averaged dipole moment and static polarizability substantially, whereas the effect of excitation of the rotational states is less pronounced.

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“…[61][62][63][64][65] It is also worth noticing that several high quality theoretical studies are available concerning the electronic and vibrational contributions to the dipole moment and (hyper)polarizability of lithium hydride. 10,12,18,31,[66][67][68][69][70][71][72][73][74][75][76] However, with the notable exception of the study devoted to simulations of NLO properties of LiH using damped cubic response theory within TDDFT, 77 we are not aware of previous experimental or theoretical studies on the TPA response of the LiH molecule, particularly under usual external conditions. Thus, although the main focus of this work is to get a deeper insight into the influence of orbital compression on the two-photon absorption phenomena, the value of d gf reported here for the unconfined LiH molecule might be also of significance for subsequent analysis.…”

Section: Introductionmentioning

confidence: 99%

Two-photon absorption of the spatially confined LiH molecule

Kozłowska

Chołuj

Zaleśny

et al. 2017

Phys. Chem. Chem. Phys.

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In the present contribution we study the influence of spatial restriction on the two-photon dipole transitions between the XΣ and AΣ states of lithium hydride. The bond-length dependence of the two-photon absorption strength is also analyzed for the first time in the literature. The highly accurate multiconfiguration self-consistent field (MCSCF) method and response theory are used to characterize the electronic structure of the studied molecule. In order to render the effect of orbital compression we apply a two-dimensional harmonic oscillator potential, mimicking the topology of cylindrical confining environments (e.g. carbon nanotubes, quantum wires). Among others, the obtained results provide evidence that at large internuclear distances the TPA response of lithium hydride may be significantly enhanced and this effect is much more pronounced upon embedding of the LiH molecule in an external confining potential. To understand the origin of the observed variation in the two-photon absorption response a two-level approximation is employed.

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Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH

Cited by 8 publications

References 21 publications

Real wave packet and quasiclassical trajectory studies of the H⁺+ LiH reaction

Real wave packet and quasiclassical trajectory studies of the H⁺+ LiH reaction

Influence of vibrations and rotations of diatomic molecules on their physical properties: I. Dipole moment and static dipole polarizability

Two-photon absorption of the spatially confined LiH molecule

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Vibrational contribution to dipole polarizability and first hyperpolarizability of LiH

Cited by 8 publications

References 21 publications

Real wave packet and quasiclassical trajectory studies of the H++ LiH reaction

Real wave packet and quasiclassical trajectory studies of the H++ LiH reaction

Influence of vibrations and rotations of diatomic molecules on their physical properties: I. Dipole moment and static dipole polarizability

Two-photon absorption of the spatially confined LiH molecule

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Real wave packet and quasiclassical trajectory studies of the H⁺+ LiH reaction

Real wave packet and quasiclassical trajectory studies of the H⁺+ LiH reaction