Aplicació de la semblança molecular quàntica en la reducció de l'espai configuracional per a l'estat fonamental i primers excitats de l'àtom d'Heli

Es presenta un mètode de selecció d'orbitals atòmics relacionat amb la teoria de la Semblança Molecular Quàntica, que permet reduir l'espai actiu quan es vol dur a terme un càlcul a nivell d'Interacció de Configuracions per a l'àtom d'heli

Estimulació beta-adrenèrgica en la síndrome del destret respiratori agut (SDRA)

Estudi elaborat a partir d’una estada al Royal Brompton Hospital, Londres, Regne Unit, durant octubre i novembre del 2006.Els beneficis de la estimulació beta-adrenèrgica en pacients amb lesió pulmonar aguda (LPA) són coneguts, però no es disposa de dades sobre el possible efecte antiinflamatori. El condensat d'aire exhalat (CAE) és una tècnica no-invasiva de recollida de mostres del tracte respiratori inferior, podent ser útil en la monitorització de patologies respiratòries. S’ha usat marcadors biològics en el CAE de pacients ventilats mecànicament amb LPA per estudiar el possible efecte antiinflamatori que el salbutamol hi podria exercir. El CAE va ser recollit abans i després de l'administració de salbutamol inahalat. Inmediatament després es va mesurar la conductivitat i el pH abans i després de la desgasificació amb heli. Es va mesurar la concentració de nitrits i nitrats. Les mostres varen ser liofilitzades i guardades a -80ºC. La concentració de leucotriè B4 es va mesurar després de la reconstitució de la mostra. Els resultats s'expressen com a mitjana (error estàndard de la mostra). No s'han detectat diferències entre els valors de CAE basals dels pacients amb LPA i els de referència de la població sana de Barcelona. Es conclou doncs que el CAE és una tècnica no invasiva que pot ser usada en la monitorització de paceints ventilats mecànicament. El salbutamol inhalat incrementa de manera significativa el pH del CAE dels paceints amb LPA, tot i que un efecte directe de la inhalació de slabutamol no pot ser desestimat.

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

The contributions of the correlated and uncorrelated components of the electron-pair density to atomic and molecular intracule I(r) and extracule E(R) densities and its Laplacian functions ∇2I(r) and ∇2E(R) are analyzed at the Hartree-Fock (HF) and configuration interaction (CI) levels of theory. The topologies of the uncorrelated components of these functions can be rationalized in terms of the corresponding one-electron densities. In contrast, by analyzing the correlated components of I(r) and E(R), namely, IC(r) and EC(R), the effect of electron Fermi and Coulomb correlation can be assessed at the HF and CI levels of theory. Moreover, the contribution of Coulomb correlation can be isolated by means of difference maps between IC(r) and EC(R) distributions calculated at the two levels of theory. As application examples, the He, Ne, and Ar atomic series, the C2-2, N2, O2+2 molecular series, and the C2H4 molecule have been investigated. For these atoms and molecules, it is found that Fermi correlation accounts for the main characteristics of IC(r) and EC(R), with Coulomb correlation increasing slightly the locality of these functions at the CI level of theory. Furthermore, IC(r), EC(R), and the associated Laplacian functions, reveal the short-ranged nature and high isotropy of Fermi and Coulomb correlation in atoms and molecules

Thermal nucleation of cavities in liquid helium at negative pressures

We have investigated the nucleation rate at which cavities are formed in 4He and 3He at negative pressures due to thermal fluctuations. To this end, we have used a density functional that reproduces the He liquid-gas interface along the coexistence line. The inclusion of thermal effects in the calculation of the barrier against nucleation results in a sizable decrease of the absolute value of the tensile strength above 1.5 K.

Response of doped 4He droplets

In the framework of a finite-range density-functional theory, we compute the response of 4HeN clusters doped with a rare-gas molecule. For this purpose, the mean field for the 4He atoms, their wave functions and effective quasiparticle interaction, are self-consistently calculated for a variety of particle numbers in the cluster. The response function is then evaluated for several multipolarities in each drop and the collective states are consequently located from the peaks of the strength function. The spectra of pure droplets approach those previously extracted with a similar algorithm resorting to a zero-range density functional. The spectra of doped clusters are sensitive to the presence of the impurity and are worth a future systematic investigation.

Dynamic structure function in 3-4He mixtures

Relevant features of the dynamic structure function S(q,¿) in 3-4He mixtures at zero temperature are investigated starting from known properties of the ground state. Sum rules are used to fix rigorous constraints to the different contributions to S(q,¿), coming from 3He and 4He elementary excitations, as well as to explore the role of the cross term S(3,4)(q,¿). Both the low-q (phonon-roton 4He excitations and 1p-1h 3He excitations) and high-q (deep-inelastic-scattering) ranges are discussed.

Quantum cavitation in liquid helium

Using a functional-integral approach, we have determined the temperature below which cavitation in liquid helium is driven by thermally assisted quantum tunneling. For both helium isotopes, we have obtained the crossover temperature in the whole range of allowed negative pressures. Our results are compatible with recent experimental results on 4He.

From nonwetting to prewetting: The asymptotic behavior of 4He drops on alkali substrates

We investigate the spreading of 4He droplets on alkali-metal surfaces at zero temperature, within the frame of finite range density-functional theory. The equilibrium configurations of several 4HeN clusters and their asymptotic trend with increasing particle number N, which can be traced to the wetting behavior of the quantum fluid, are examined for nanoscopic droplets. We discuss the size effects inferring that the asymptotic properties of large droplets correspond to those of the prewetting film.