About diverse behavior of the molecular electric properties upon spatial confinement

Kozłowska, Justyna; Roztoczyńska, Agnieszka; Bartkowiak, Wojciech

doi:10.1016/j.chemphys.2014.12.003

Cited by 22 publications

(33 citation statements)

References 73 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[42][43][44][45][46][47][48][49] Our theoretical approach, based on imposing the model confining potential, is related to the situation where strong repulsion and the consequent electron density deformation are the dominant effects influencing the molecular electrical properties. 15,19,59 However, for the other molecules studied so far (LiH, LiF, HCl, HF, and HArF) b EL exhibits different behaviour and decreases upon confinement. Similar effects are observed for rigid molecules upon spatial confinement exerted by model potentials.…”

mentioning

confidence: 94%

On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement

Zaleśny

Góra

Luis

et al. 2015

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

The influence of the spatial confinement on the electronic and vibrational contributions to longitudinal electric-dipole properties of model linear molecules including HCN, HCCH and CO2 is discussed. The effect of confinement is represented by two-dimensional harmonic oscillator potential of cylindrical symmetry, which mimics the key features of various types of trapping environments like, for instance, nanotubes or quantum well wires. Our results indicate that in general both (electronic and vibrational) contributions to (hyper)polarizabilities diminish upon spatial confinement. However, since the electronic term is particularly affected, the relative importance of vibrational contributions is larger for confined species. This effect increases also with the degree of anharmonicity of vibrational motion.

show abstract

mentioning

confidence: 94%

On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement

Zaleśny

Góra

Luis

et al. 2015

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…[2][3][4][5][6][7] A few structures in various environments are studied using approximate potentials such as power series potentials and screened coulomb Debye potential. [18,19] In addition, it is also a very well-known fact that the chemical reactivity of confined systems shows drastic change with change of confinement, hence it has led to many applications. [9][10][11][12][13][14][15][16][17] The study of such systems has gained importance because of technological importance of atoms, molecules, and ions in cavity and excitons in semiconductor heterostructures.…”

Section: Introductionmentioning

confidence: 99%

“…We use higher order finite difference method for the solution of Schrodinger equation. [18,19] In addition, it is also a very well-known fact that the chemical reactivity of confined systems shows drastic change with change of confinement, hence it has led to many applications. Debye screening length shows considerable effect on the energy levels and the radial matrix elements.…”

mentioning

confidence: 99%

Spectra of electron pair under harmonic and Debye potential

Munjal

Prasad

2017

Contributions to Plasma Physics

View full text Add to dashboard Cite

Two electron systems confined by harmonic potential is known as harmonium. Such a system has been studied for many reasons in the literature. In this work we study harmonium under Debye potential. We use higher order finite difference method for the solution of Schrodinger equation. Complete energy spectrum of harmonium and harmonium under Debye potential is studied. Debye screening length shows considerable effect on the energy levels and the radial matrix elements. The results are analysed in the light of existing results and the comparison with available results shows remarkable agreement. KEYWORDSconfined harmonium, Debye potential, radial matrix element INTRODUCTIONThe study of confined atoms was initiated by Michels et al. [1] in 1937 in order to study the effect of high pressure on atomic hydrogen. Since then much of the work has been devoted to study confined atoms. Confined quantum systems have attracted many studies owing to their importance in the physics of quantum heterostructures, where, off late, many new structures are being proposed. [2][3][4][5][6][7] A few structures in various environments are studied using approximate potentials such as power series potentials and screened coulomb Debye potential. [8] The confinement and atoms under confinement have been studied in various interdisciplinary studies. [9][10][11][12][13][14][15][16][17] The study of such systems has gained importance because of technological importance of atoms, molecules, and ions in cavity and excitons in semiconductor heterostructures. [18,19] In addition, it is also a very well-known fact that the chemical reactivity of confined systems shows drastic change with change of confinement, hence it has led to many applications. Even atoms with high atomic numbers have been studied in different confinements. Jiao et al. [20] studied spectral and structural data of He atom under screened coulomb potential. Ghoshal and Ho [21] studied the ground state of two-electron system in generalized screened potential. Jiang et al. [22] studied this system under Lorentzian astrophysical plasma. Two interacting electrons with or without harmonic potential form a system that attracts a lot of interest. Two interacting electron system is a model system which is used to explore the physical aspects of many phenomena involving several electron systems. Two electrons confined in an infinite spherical well has been well studied theoretically. [23][24][25][26][27][28] Study of harmonium atom can be helpful in density functional theory and to study the optical properties of two-electron quantum dot. Even harmonium atom with more than two electrons [29][30][31][32] is also well studied in the literature due to its usefulness in solid state physics and quantum chemistry. Here, we study in detail the properties of harmonium in Debye environment. We solve this problem using eighth order finite difference method to describe the relative motion of the system. The effectiveness of our method is shown by comparing our results with those of available data for ...

show abstract

“…It should be pointed out that the growth in dipole polarizability obtained for the LiH molecule embedded in the helium confining environments is a quite unusual phenomenon. According to the already performed investigations, molecular systems (atoms, anions, molecules and molecular complexes) confined by various types of external analytical potentials are generally less polarizable [2,5,18,19,32,33,35,36,56,73,74,[99][100][101]. This is a direct consequence of the fact that the spatial restriction leads to the compression of electron density and thus decreases the volume of molecular systems.…”

Section: Resultsmentioning

confidence: 98%

On the directional character of orbital compression: A model study of the electric properties of LiH–(He) complexes

et al. 2015

Self Cite

View full text Add to dashboard Cite

About diverse behavior of the molecular electric properties upon spatial confinement

Cited by 22 publications

References 73 publications

On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement

On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement

Spectra of electron pair under harmonic and Debye potential

On the directional character of orbital compression: A model study of the electric properties of LiH–(He) complexes

Contact Info

Product

Resources

About