The Role of Fermions in Bubble Nucleation

We present a study of the role of fermions in the decay of metastable states of a scalar field via bubble nucleation. We analyze both one and three-dimensional systems by using a gradient expansion for the calculation of the fermionic determinant. The results of the one-dimensional case are compared to the exact results of previous work.Comment: 15 pages, revtex, 9 figure

Ground-states of spin-1 bosons in asymmetric double-wells

In this work we investigate the different states of a system of spin-1 bosons in two potential wells connected by tunneling, with spin-dependent interaction. The model utilizes the well-known Bose-Hubbard Hamiltonian, adding a local interaction term that depends on the modulus of the total spin in a well, favoring a high- or low-spin state for different signs of the coupling constant. We employ the concept of fidelity to detect critical values of parameters for which the ground state undergoes significant changes. The nature of the states is investigated through evaluation of average occupation numbers in the wells and of spin correlations. A more detailed analysis is done for a two-particle system, but a discussion of the three-particle case and some results for larger numbers are also presented.Comment: 7 pages, 10 figure

Understanding thio-effects in simple phosphoryl systems : role of solvent effects and nucleophile charge.

Recent experimental work (J. Org. Chem., 2012, 77, 5829) demonstrated pronounced differences in measured thio-effects for the hydrolysis of (thio)phosphodichloridates by water and hydroxide nucleophiles. In the present work, we have performed detailed quantum chemical calculations of these reactions, with the aim of rationalizing the molecular bases for this discrimination. The calculations highlight the interplay between nucleophile charge and transition state solvation in SN2(P) mechanisms as the basis of these differences, rather than a change in mechanism