Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheres

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Renormalization in non-relativistic quantum mechanics

The importance and usefulness of renormalization are emphasized in non-relativistic quantum mechanics. The momentum space treatment of both two-body bound state and scattering problems involving some potentials singular at the origin exhibits ultraviolet divergence. The use of renormalization techniques in these problems leads to finite converged results for both the exact and perturbative solutions. The renormalization procedure is carried out for the quantum two-body problem in different partial waves for a minimal potential possessing only the threshold behaviour and no form factors. The renormalized perturbative and exact solutions for this problem are found to be consistent with each other. The useful role of the renormalization group equations for this problem is also pointed out.

Generalized point interactions in one-dimensional quantum mechanics

There is a four-parameter family of point interactions in one-dimensional quantum mechanics. They represent all possible self-adjoint extensions of the kinetic energy operator. If time-reversal invariance is imposed, the number of parameters is reduced to three. One of these point interactions is the familiar delta function potential but the other generalized ones do not seem to be widely known. We present a pedestrian approach to this subject and comment on a recent controversy in the literature concerning the so-called delta' interaction. We emphasize that there is little resemblance between the delta' interaction and what its name suggests.

Supersymmetric quantum mechanics and partially solvable potential

Supersymmetric quantum mechanics can be used to obtain the spectrum and eigenstates of one-dimensional Hamiltonians. It is particularly useful when applied to partially solvable potentials because a superalgebra allows us to compute the spectrum state by state. Some solutions for the truncated Coulomb potential, an asymptotically linear potential, and a nonpolynomial potential are shown to exemplify the method.

Supersymmetric quantum mechanics and the equivalent classical transformation

In the usual supersymmetric quantum mechanics, the supercharges change the eigenfunction from the bosonic to fermionic sector and conversely. The classical correspondent of this transformation is shown to be the addition of a total time derivative of a purely imaginary function to the Lagrangian function of the system.

Induced variational method from supersymmetric quantum mechanics and the screened Coulomb potential

The formalism of supersymmetric quantum mechanics supplies a trial wave function to be used in the variational method. The screened Coulomb potential is analyzed within this approach. Numerical and exact results for energy eigenvalues are compared.

Confined systems through variational supersymmetric quantum mechanics

The energy states of the confined harmonic oscillator and the Hulthén potentials are evaluated using the Variational Method associated to Supersymmetric Quantum Mechanics.

Merging higher derivative gravity and quantum mechanics

The most general quantum mechanical wave equation for a massive scalar particle in a metric generated by a spherically symmetric mass distribution is considered within the framework of higher derivative gravity (HDG). The exact effective Hamiltonian is constructed and the significance of the various terms is discussed using the linearized version of the above-mentioned theory. Not only does this analysis shed new light on the long standing problem of quantum gravity concerning the exact nature of the coupling between a massive scalar field and the background geometry, it also greatly improves our understanding of the role of HDG's coupling parameters in semiclassical calculations.

Is the equivalence principle doomed forever to Dante's Inferno on account of quantum mechanics?

It is commonly assumed that the equivalence principle can coexist without conflict with quantum mechanics. We shall argue here that, contrary to popular belief, this principle does not hold in quantum mechanics. We illustrate this point by computing the second-order correction for the scattering of a massive scalar boson by a weak gravitational field, treated as an external field. The resulting cross-section turns out to be mass-dependent. A way out of this dilemma would be, perhaps, to consider gravitation without the equivalence principle. At first sight, this seems to be a too much drastic attitude toward general relativity. Fortunately, the teleparallel version of general relativity - a description of the gravitational interaction by a force similar to the Lorentz force of electromagnetism and that, of course, dispenses with the equivalence principle - is equivalent to general relativity, thus providing a consistent theory for gravitation in the absence of the aforementioned principle. © World Scientific Publishing Company.

Conflict between the classical equivalence principle and quantum mechanics

As far as external gravitational fields described by Newton's theory are concerned, theory shows that there is an unavoidable conflict between the universality of free fall (Galileo's equivalence principle) and quantum mechanics - a result confirmed by experiment. Is this conflict due perhaps to the use of Newton's gravity, instead of general relativity, in the analysis of the external gravitational field? The response is negative. To show this we compute the low corrections to the cross-section for the scattering of different quantum particles by an external gravitational field, treated as an external field, in the framework of Einstein's linearized gravity. To first order the cross-sections are spin-dependent; if the calculations are pushed to the next order they become dependent upon energy as well. Therefore, the Galileo's equivalence and, consequently, the classical equivalence principle, is violated in both cases. We address these issues here.

Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheres

An extensive investigation of strontium titanate, SrTiO3 (STO), nanospheres synthesized via a microwave-assisted hydrothermal (MAH) method has been conducted to gain a better insight into thermodynamic, kinetic, and reaction phenomena involved in STO nucleation and crystal growth processes. To this end, quantum chemical modeling based on the density functional theory and periodic super cell models were done. Several experimental techniques were employed to get a deep characterization of structural and optical features of STO nanospheres. A possible formation mechanism was proposed, based on dehydration of titanium and strontium clusters followed by mesoscale transformation and a self-assembly process along an oriented attachment mechanism resulting in spherical like shape. Raman and XANES analysis renders a noncentrosymmetric environment for the octahedral titanium, while infrared and first order Raman modes reveal OH groups which are unsystematically incorporated into uncoordinated superficial sites. These results seem to indicate that the key component is the presence of distorted TiO6 clusters to engender a luminescence property. Analysis of band structure, density Of states, and charge map shows that there is a close relationship among local broken symmetry, polarization, and energy split of the 3d orbitals of titanium. The interplay among these electronic and structural features provides necessary conditions to evaluate its luminescent properties under two energy excitation.

A new simple class of superpotentials in SUSY quantum mechanics

In this work, we introduce the class of quantum mechanics superpotentials W(x) = g epsilon(x)x(2n) and study in detail the cases n = 0 and 1. The n = 0 superpotential is shown to lead to the known problem of two supersymmetrically related Dirac delta potentials (well and barrier). The n = 1 case results in the potentials V+/-(x) = g(2)x(4) +/- 2g|x|. For V-, we present the exact ground-state solution and study the excited states by a variational technique. Starting from the ground state of V- and using logarithmic perturbation theory, we study the ground states of V+ and also of V(x) = g(2)x(4) and compare the result obtained in this new way with other results for this last potential in the literature.

Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach

The hydration of mesityl oxide (MOx) was investigated through a sequential quantum mechanics/molecular mechanics approach. Emphasis was placed on the analysis of the role played by water in the MOx syn-anti equilibrium and the electronic absorption spectrum. Results for the structure of the MOx-water solution, free energy of solvation and polarization effects are also reported. Our main conclusion was that in gas-phase and in low-polarity solvents, the MOx exists dominantly in syn-form and in aqueous solution in anti-form. This conclusion was supported by Gibbs free energy calculations in gas phase and in-water by quantum mechanical calculations with polarizable continuum model and thermodynamic perturbation theory in Monte Carlo simulations using a polarized MOx model. The consideration of the in-water polarization of the MOx is very important to correctly describe the solute-solvent electrostatic interaction. Our best estimate for the shift of the pi-pi* transition energy of MOx, when it changes from gas-phase to water solvent, shows a red-shift of -2,520 +/- 90 cm(-1), which is only 110 cm(-1) (0.014 eV) below the experimental extrapolation of -2,410 +/- 90 cm(-1). This red-shift of around -2,500 cm(-1) can be divided in two distinct and opposite contributions. One contribution is related to the syn -> anti conformational change leading to a blue-shift of similar to 1,700 cm(-1). Other contribution is the solvent effect on the electronic structure of the MOx leading to a red-shift of around -4,200 cm(-1). Additionally, this red-shift caused by the solvent effect on the electronic structure can by composed by approximately 60 % due to the electrostatic bulk effect, 10 % due to the explicit inclusion of the hydrogen-bonded water molecules and 30 % due to the explicit inclusion of the nearest water molecules.

On the geometry of the spin-statistics connection in quantum mechanics

The Spin-Statistics theorem states that the statistics of a system of identical particles is determined by their spin: Particles of integer spin are Bosons (i.e. obey Bose-Einstein statistics), whereas particles of half-integer spin are Fermions (i.e. obey Fermi-Dirac statistics). Since the original proof by Fierz and Pauli, it has been known that the connection between Spin and Statistics follows from the general principles of relativistic Quantum Field Theory. In spite of this, there are different approaches to Spin-Statistics and it is not clear whether the theorem holds under assumptions that are different, and even less restrictive, than the usual ones (e.g. Lorentz-covariance). Additionally, in Quantum Mechanics there is a deep relation between indistinguishabilty and the geometry of the configuration space. This is clearly illustrated by Gibbs' paradox. Therefore, for many years efforts have been made in order to find a geometric proof of the connection between Spin and Statistics. Recently, various proposals have been put forward, in which an attempt is made to derive the Spin-Statistics connection from assumptions different from the ones used in the relativistic, quantum field theoretic proofs. Among these, there is the one due to Berry and Robbins (BR), based on the postulation of a certain single-valuedness condition, that has caused a renewed interest in the problem. In the present thesis, we consider the problem of indistinguishability in Quantum Mechanics from a geometric-algebraic point of view. An approach is developed to study configuration spaces Q having a finite fundamental group, that allows us to describe different geometric structures of Q in terms of spaces of functions on the universal cover of Q. In particular, it is shown that the space of complex continuous functions over the universal cover of Q admits a decomposition into C(Q)-submodules, labelled by the irreducible representations of the fundamental group of Q, that can be interpreted as the spaces of sections of certain flat vector bundles over Q. With this technique, various results pertaining to the problem of quantum indistinguishability are reproduced in a clear and systematic way. Our method is also used in order to give a global formulation of the BR construction. As a result of this analysis, it is found that the single-valuedness condition of BR is inconsistent. Additionally, a proposal aiming at establishing the Fermi-Bose alternative, within our approach, is made.