Gamma limit of the nonself-dual Chern-Simons-Higgs energy

We consider the Gamma limit of the Abelian Chern-Simons-Higgs energy

     

Invariant measures and maximal L2 regularity for nonautonomous Ornstein-Uhlenbeck equations

We characterize the domain of the realizations of a linear parabolicoperator defined in L² spaces with respect to a suitable measurethat is invariant for the associated evolution semigroup. Asa byproduct, we obtain optimal L² regularity results for evolutionequations with time-dependant Ornstein–Uhlenbeck operators.     

A dynamic micromixer for arbitrary control of disguised chemical selectivity

A new type of dynamic micromixer combining the concepts of parallel multi-lamination and hydrodynamic focusing was developed for arbitrary control of disguised chemical selectivity.     

The strength of the σ-, π- and δ-bonds in Re2Cl 8 2−

The geometry of Re₂Cl₈²⁻ has been optimized for the eclipsed (D _4h ) equilibrium conformation and for the staggered (D _4d ) conformation at BP86/TZ2P. The nature of the Re–Re bond which has a formal bond order four has been studied with an energy decomposition analysis (EDA). The EDA investigation indicates that the contribution of the b ₂ (δ _xy ) orbitals to the Re–Re bond in the ground state is negligibly small. The vertical excitation of one and two electrons from the bonding δ orbital into the antibonding δ* orbitals yielding the singly and doubly excited states and gives a destabilization of 17.5 and 36.1 kcal/mol, respectively, which is nearly the same as the total excitation energies. The preference for the D _4h geometry with eclipsing Re–Cl bonds is explained in terms of hyperconjugation rather than δ bonding. This is supported by the calculation of the triply bonded Re₂Cl₈ which also has an eclipsed energy minimum structure. The calculations also suggest that the Re–Re triple bond in Re₂Cl₈ is stronger than the Re–Re quadruple bond in Re₂Cl₈²⁻. A negligible contribution of the δ orbital to the metal–metal bond strength is also calculated for Os₂Cl₈ which is isoelectronic with Re₂Cl₈²⁻. Contribution of the Mark S. Gordon 65th Birthday Festschrift Issue. Theoretical Studies of Inorganic Compounds. 38. Part 37 (2006) Bessac F, Frenking G, Inorg Chem 45:6956.     

Electronic and Vibrational Spectroscopy of 1‐Methylthymine and its Water Clusters: The Dark State Survives Hydration

Electronic and vibrational gas phase spectra of 1‐methylthymine (1MT) and 1‐methyluracil (1MU) and their clusters with water are presented. Mass selective IR/UV double resonance spectra confirm the formation of pyrimidine‐water clusters and are compared to calculated vibrational spectra obtained from ab initio calculations. In contrast to Y. He, C. Wu, W. Kong; J. Phys. Chem. A, 2004 , 108, 94 we are able to detect 1MT/1MU and their water clusters via resonant two‐photon delayed ionization under careful control of the applied water‐vapor pressure. The long‐living dark electronic state of 1MT and 1MU detected by delayed ionization, survives hydration and the photostability of 1MT/1MU cannot be attributed solely to hydration. Oxygen coexpansions and crossed‐beam experiments indicate that the triplet state population is probably small compared to the ¹nπ* and/or hot electronic ground state population. Ab initio theory shows that solvation of 1MT by water does not lead to a substantial modification of the electronic relaxation and quenching of the ¹nπ* state. Relaxation pathways via ¹ππ*¹–nπ*¹ and ¹ππ *–S₀ conical intersections and barriers have been identified, but are not significantly altered by hydration.