Hydrogen molecular ion inside penetrable prolate spheroidal boxes: Electronic and vibrational properties

Mateos‐Cortés, S.; Ley‐Koo, E.; Cruz, S. A.

doi:10.1002/qua.10067

Cited by 48 publications

(31 citation statements)

References 37 publications

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“…Its wavefunction H 0 (η) has zero nodes in the domain (À1, 1) and nodes at η ¼ AE1 associated with its singularity removing factor [Eq. (9)]. The proton and the He nucleus are assumed to be at η ¼ À1 and η ¼ 1, respectively.…”

Section: Hyperboloidal and Spheroidal Coordinate Eigenfunctionsmentioning

confidence: 99%

“…Since then, different approaches using hard and soft box models to study confinement effects on H 2 + have been put forward, ranging from variational, 2-5 perturbative, 6,7 and accurate calculations. [8][9][10] Also, more sophisticated treatments of H 2 + subjected to different confining barrier potentials have been developed. 11,12 To the authors' knowledge, similar studies for the confined HeH 2 + system are scarce 4,8 and necessary.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

The Hydrogen H2+ and HeH2+ Molecular Ions Confined in Dihedral Angles

Cruz¹,

Ley‐Koo²

2015

Advances in Quantum Chemistry

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Section: Hyperboloidal and Spheroidal Coordinate Eigenfunctionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The Hydrogen H2+ and HeH2+ Molecular Ions Confined in Dihedral Angles

Cruz¹,

Ley‐Koo²

2015

Advances in Quantum Chemistry

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“…In recent years, much effort has been devoted to the studies of electric properties of spatially confined atomic and molecular systems. It should be emphasized that the theoretical chemistry contributed a lot to the development of this particular area of science …”

Section: Introductionmentioning

confidence: 99%

Electric properties of molecules confined by the spherical harmonic potential

Chołuj

Bartkowiak

2019

Int J of Quantum Chemistry

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The harmonic oscillator potential is very often used in quantum chemical studies of electric properties to model the effect of spatial confinement. In the vast majority of works, the harmonic potential of cylindrical symmetry was applied. Thus far, its spherical counterpart was used mainly to describe properties of spatially restricted atomic systems. Therefore, our main goal was to study the molecular electric properties in the presence of the spherically symmetric harmonic oscillator potential and to characterize the impact of the relative position of the considered molecules and spherical confinement on these properties. Moreover, we analyzed how the topology of confining environment affects the dipole moment and (hyper)polarizability, by comparing the results obtained in the spherical and cylindrical harmonic potential.Based on the conducted research, it was found that the position of the molecules relative to the spherical confinement strongly influences their electric properties. The observed trends of changes in the electric properties, caused by increasing the confinement strength, vary significantly. Moreover, it was shown that in the vast majority of cases, significant differences in the values of electric properties, obtained in the cylindrical and spherical confinement of a given strength, occur. K E Y W O R D S dipole moment, (hyper)polarizability, spatial confinement, spherical harmonic oscillator potential 1 | INTRODUCTION In 1937 Michels et al proposed a model in which the hydrogen atom was placed inside the spherically symmetric, nonpenetrable potential of a givenradius. [1] The authors used this model to analyze the influence of pressure on the structure of energy levels and the polarizability of hydrogen atom.This was one of the first works, which initiated the development of quantum-chemical studies on the spatial confinement phenomenon. The current state of knowledge on this subject is summarized in many excellent reviews. [2][3][4][5][6][7][8] Atoms and molecules subjected to high pressure are just one of many examples of spatially confined systems. Another interesting one is the semiconductor structure such as quantum well, wire and dot. Their construction is based on the limitation of the movement of charge carriers (holes or electrons) in one or more directions in space. The properties of such systems are controlled, inter alia, by changing their size (quantum size effect). [2,4] Together with the development of nanotechnology, chemical objects, having in their structure empty spaces, gained much attention. Among them, one can mention: zeolites, crystalline mesoporous silica, metal-organic frameworks, as well as nanotubes and fullerenes. Inclusion compounds (also called guest-host system), resulting from trapping atoms, ions or molecules inside such chemical cages, are another important example of the spatial confinement phenomenon. [2,9,10]

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“…in [2]). As expected much attention has been devoted to H + 2 , the simplest molecular system [3][4][5][6][7][8][9][10][11][12][13]. Also this particular case, apart from its value as fundamental issue, may find several applications.…”

Section: Introductionmentioning

confidence: 99%

Monte Carlo calculation of the potential energy surface for octahedral confined H$$_2^+$$2+

Longo

Giordano

2018

Rend. Fis. Acc. Lincei

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A rich literature has been produced on the quantum states of atoms and molecules confined into infinite potential wells with a specified symmetry. Apart from their interest as basic quantum systems, confined atoms and molecules are useful models for extreme high pressure states of matter, spectroscopically active defects in solid lattices and chemical species in molecular cages. A most important case is that of H + 2 for which little or no results are available in the case of polyhedral confinement. The approach of the authors makes use of the Diffusion Monte Carlo (DMC) method. The advantage of this method is that previously developed codes are readily adapted to new, even complex, well geometries and nuclear positions. In this paper the potential energy surface (PES) of H + 2 confined inside an octahedral well is reported for restricted D 4h and D 3d geometries and different well widths. The results are discussed using the concept of electron compression and the correlation with semi-confined atomic orbitals.

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Hydrogen molecular ion inside penetrable prolate spheroidal boxes: Electronic and vibrational properties

Cited by 48 publications

References 37 publications

The Hydrogen H2+ and HeH2+ Molecular Ions Confined in Dihedral Angles

The Hydrogen H2+ and HeH2+ Molecular Ions Confined in Dihedral Angles

Electric properties of molecules confined by the spherical harmonic potential

Monte Carlo calculation of the potential energy surface for octahedral confined H$$_2^+$$2+

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