Gerardo Delgado Barrio

Quantum solvent states and rovibrational spectra of small doped H3e clusters through the full-configuration-interaction nuclear orbital approach: The (H3e)N–Cl2(X) case (N≤4)

A full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to study small doped (3)He clusters [M. P. de Lara-Castells et al., J. Chem. Phys. 125, 221101 (2006)]. Our objective in this paper is to extend our previous study on ((3)He)(N)-Cl(2)(B) clusters, using an enhanced implementation that allows employing very large one-particle basis sets [M. P. de Lara-Castells et al., J. Chem. Phys. 131, 194101 (2009)], and apply the method to the ((3)He)(N)-Cl(2)(X) case, using both a semiempirical T-shaped and an ab initio He-dopant potential with minima at both T-shaped and linear conformations. Calculations of the ground and low-lying excited solvent states stress the key role played by the anisotropy of the He-dopant interaction in determining the global energies and the structuring of the (3)He atoms around the dopant. Whereas (3)He atoms are localized in a broad belt around the molecular axis in ground-state N-sized complexes with N=1-3, irrespective of using the T-shaped or the ab initio He-dopant potential function, the dopant species becomes fully coated by just four (3)He atoms when the He-dopant potential also has a minimum at linear configurations. However, excited solvent states with a central ring-type clustering of the host molecule are found to be very close in energy with the ground state by using the ab initio potential function. A microscopic analysis of this behavior is provided. Additional simulations of the molecular rovibrational Raman spectra, also including excited solvent states, provide further insights into the importance of proper modeling the anisotropy of the He-dopant interaction in these weakly bound systems and of taking into account the low-lying excitations.

Reactive scattering calculations for 87Rb+87RbHe→Rb2(3Σ+u,v)+He87Rb+87RbHe→Rb2(3Σu+,v)+He from ultralow to intermediate energies

We investigate atom-diatom reactive collisions, as a preliminary step,in order to assess the possibility of forming Rb(2) molecules in their lowest triplet electronic state by cold collisions of rubidium atoms on the surface of helium nanodroplets [corrected]. A simple model related to the well-known Rosen treatment of linear triatomic molecules [N. Rosen, J. Chem. Phys. 1, 319 (1933)] in relative coordinates is used, allowing to estimate reactive probabilities for different values of the total angular momentum. The best available full dimensional potential energy surface [Guillon et al., J. Chem. Phys. 136, 174307 (2012)] is employed through the calculations. Noticeable values of the probabilities in the ultracold regime, which numerically fulfill the Wigner threshold law, support the feasibility of the process. The rubidium dimer is mainly produced at high vibrational states, and the reactivity is more efficient for a bosonic helium partner than when the fermion species is considered.

Rb2 Dimer Interacting with He atoms: Quantum Structures of Small Clusters and Reactive Scattering CalculationsRb+RbHe->Rb2+He at Ultralow and intermediate energies.

Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 30). -- PACS number: 34.50.Lf 34.50.Cx 34.10.+x 34.20.-bThe Institute for Nuclear Research and Nuclear Energy at the Bulgarian Academy of Sciences has recently started the construction of an accelerator laboratory in Sofia. The cornerstone of the laboratory is a TR24 cyclotron, which provides a proton beam with a variable energy between 15 and 24 MeV and current of up to 0.4 mA. The TR24 accelerator allows for the production of a large variety of radioisotopes for medical applications and development of radiopharmaceuticals. The new cyclotron facility will be used for research in radiopharmacy, radiochemistry, radiobiology, nuclear physics, solid-state physics, applied research, new materials and for education in all these fields including nuclear energy.

Reactive scattering 87Rb + 87RbHe→Rb2(3∑+u , v) + Heat ultra-low energies

Plenary lecture given at the 8th Mid-European Clay Conference, held in Kosice (Slovakia) on July 4-8th, 2016.COST MOLIM WG3 Meeting, Algorithm Development and High-performance Computing in Chemistry and Physics; Bratislava, March 21-22, 2016; http://web4.umb.sk/molim2016/Oral presentation given at the 8th Mid-European Clay Conference, held in Kosice (Slovakia) on July 4-8th, 2016. S6: application and treatment of clays and other industrial minerals.Cost Action Molim, Molecules in Motions, CM 1405; University Paris-Est Marne-La-Vallee, France, 27-29 August 2015This chapter provides an overview of the main biochemical transformations of major elements, including carbon, nitrogen, sulfur, iron and phosphorus in anaerobic digesters. Mineralization of organic matter during anaerobic digestion processes results in the production of inorganic carbonate, ammonium, sulfide, and phosphate species, which are involved in a complex network of chemical and biological reactions through interaction with available macro and micro nutrients as well as microbial processes with profound effects on the efficiency and stability of the anaerobic digester performance. The interplay of iron, phosphorus and sulfur cycles has recently attracted attention in the frame of research developed for the recovery of phosphorus on one hand and in the frame of the

Structure and dynamics of van der Waals complexes: From triatomic to medium size clusters

Proceedings of the XXIV International Conference. Held 20-26 July 2005 in Rosario, Argentina.