On some aspects of changing the sign of the dipole moment functions of diatomic molecules

Buldakov, Mikhail A.; Cherepanov, Victor N.; Koryukina, E. V.; Kalugina, Yulia N.

doi:10.1088/0953-4075/42/10/105102

Cited by 19 publications

(13 citation statements)

References 35 publications

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“…It should be emphasized that the values of μ(r e ) and α(r e ) for diatomic molecules were comprehensively explored and tabulated elsewhere [48][49][50][51][52]. At the same time, the DMF, determined over a broad range of r, is also of great theoretical importance because it can highlight features of the electronic structure of a molecule [53,54]. With respect to the dependence of the polarizability on internuclear distance α(r), it comes into play in the theory of low-energy electron-molecule scattering and in the theory of vibrational excitation of molecules by electron impact [10,55].…”

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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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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“…AlCl, AlF, AlH, BCl, BF, CO, CS, HBr, HCl, HF, MgHe, NaLi, SiO, SiS, YBr). [97][98][99][100] Such observation is of relevance as it reflects the process of electron charge transfer inside the molecule. Moreover, on the basis of extensive theoretical studies Maroulis and co-workers have found that the variation of bond length results in substantial changes of (hyper)polarizability, which are quite distinct for different molecular systems.…”

Section: Resultsmentioning

confidence: 99%

“…At this stage it should be mentioned that the R-dependence brings forth important features of the static electric properties (m, a, b and g) of molecular systems, as it has been already disclosed in many valuable scientific works. 10,[92][93][94][95][96][97][98][99][100][101][102][103][104][105][106][107][108] Although it is difficult to draw one general conclusion emerging from these studies, there are several important observations worth underscoring. Among others, the sign inversion of the dipole moment with the change in the internuclear separation is characteristic for various molecular systems (e.g.…”

Section: Resultsmentioning

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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“…A linear dipole function, which may be valid for small oscillation amplitudes, implies a force that is independent of the relative distance of the atomic pair. However, realistic molecular permanent dipoles generally have non-linear spatial behavior, leading to a force acting on the molecule which does depend on the inter-nuclear distance [25][26][27]. There is, in fact, an increasing interest in studying the role of the dipole function in controlling the dynamics of molecular systems [28,29].…”

Section: Introductionmentioning

confidence: 99%