Three-photon resonant four-photon ionization of H_2 via the C^1 ∏_u state

Ab initio calculations are presented for the vibrational branching ratios in three-photon resonant four-photon ionization of H_2 via the C^1Π_u state. Energy and internuclear distance dependences of the boundfree electronic transition matrix element are explicitly included to estimate deviations from the Franck-Condon approximation. While our calculated branching ratios confirm certain important trends seen experimentally, some differences remain

Photoionization cross sections of rovibrational levels of the B^1Σ^+_u state of H_2

We report theoretical cross sections for direct photoionization of specific rovibrational levels of the B ^1Σ^+_u electronic state of H_2. The calculated cross sections differ considerably from values recently determined by resonant enhanced multiphoton ionization (REMPI) studies. In an attempt to understand the disagreement, we analyze in detail the REMPI dynamics and find that the multiphoton ionization probability is extremely sensitive to the spatial and temporal profiles of the laser pulses. Accurate characterization of laser profiles and their jitter is therefore necessary for a comparison between theory and experiment

(2+1) resonant enhanced multiphoton ionization of H_2 via the E, F^(1)Σ^+_g state

In this paper, we report the results of ab initio calculations of photoelectron angular distributions and vibrational branching ratios for the (2+1) REMPI of H_2 via the E, F^(1)Σ^+_g state, and compare these with the experimental data of Anderson et al. [Chem. Phys. Lett. 105, 22 (1984)]. These results show that the observed non‐Franck–Condon behavior is predominantly due to the R dependence of the transition matrix elements, and to a lesser degree to the energy dependence. This work presents the first molecular REMPI study employing a correlated wave function to describe the Rydberg–valence mixing in the resonant intermediate state

Statistical multifragmentation model with discretized energy and the generalized Fermi breakup. I. Formulation of the model

The Generalized Fermi Breakup recently demonstrated to be formally equivalent to the Statistical Multifragmentation Model, if the contribution of excited states are included in the state densities of the former, is implemented. Since this treatment requires the application of the Statistical Multifragmentation Model repeatedly on the hot fragments until they have decayed to their ground states, it becomes extremely computational demanding, making its application to the systems of interest extremely difficult. Based on exact recursion formulae previously developed by Chase and Mekjian to calculate the statistical weights very efficiently, we present an implementation which is efficient enough to allow it to be applied to large systems at high excitation energies. Comparison with the GEMINI++ sequential decay code shows that the predictions obtained with our treatment are fairly similar to those obtained with this more traditional model.Comment: 8 pages, 6 figure

Adaptive evolution of molecular phenotypes

Molecular phenotypes link genomic information with organismic functions, fitness, and evolution. Quantitative traits are complex phenotypes that depend on multiple genomic loci. In this paper, we study the adaptive evolution of a quantitative trait under time-dependent selection, which arises from environmental changes or through fitness interactions with other co-evolving phenotypes. We analyze a model of trait evolution under mutations and genetic drift in a single-peak fitness seascape. The fitness peak performs a constrained random walk in the trait amplitude, which determines the time-dependent trait optimum in a given population. We derive analytical expressions for the distribution of the time-dependent trait divergence between populations and of the trait diversity within populations. Based on this solution, we develop a method to infer adaptive evolution of quantitative traits. Specifically, we show that the ratio of the average trait divergence and the diversity is a universal function of evolutionary time, which predicts the stabilizing strength and the driving rate of the fitness seascape. From an information-theoretic point of view, this function measures the macro-evolutionary entropy in a population ensemble, which determines the predictability of the evolutionary process. Our solution also quantifies two key characteristics of adapting populations: the cumulative fitness flux, which measures the total amount of adaptation, and the adaptive load, which is the fitness cost due to a population's lag behind the fitness peak.Comment: Figures are not optimally displayed in Firefo

Shape resonances in the photoionization of cyanogen

We have studied the photoionization cross sections and photoelectron asymmetry parameters for ionization of the 1pig(X 2Pig), 5sigmag(A 2Sigma + g), and 4sigmau(B 2Sigma + u) levels of cyanogen using frozen-core Hartree–Fock photoelectron continuum orbitals. The main purpose of these studies has been to extend our understanding of the dynamics of shape resonances from earlier studies of diatomic and smaller polyatomic molecules to a larger polyatomic system. The results do, in fact, reveal a rich shape resonant structure in the electronic continuum of this polyatomic system. There is a low-energy sigmau resonance which, as expected, is the C–C analog of the l=3 shape resonance seen in N2(3sigma - 1g) and several other diatomics. In contrast to this diatomic-like behavior, the presence of the two CN groups in C2N2 results in a second sigmau and a sigmag resonance corresponding to linear combinations of a l=3 shape resonance localized on the CN sites. Moreover, our results also show a pronounced shape resonant behavior in the piu continuum, which, to our knowledge, has not been seen in smaller molecules

Data acquisition system for the MuLan muon lifetime experiment

We describe the data acquisition system for the MuLan muon lifetime experiment at Paul Scherrer Institute. The system was designed to record muon decays at rates up to 1 MHz and acquire data at rates up to 60 MB/sec. The system employed a parallel network of dual-processor machines and repeating acquisition cycles of deadtime-free time segments in order to reach the design goals. The system incorporated a versatile scheme for control and diagnostics and a custom web interface for monitoring experimental conditions.Comment: 19 pages, 8 figures, submitted to Nuclear Instruments and Methods

The Statistical Multifragmentation Model with Skyrme Effective Interactions

The Statistical Multifragmentation Model is modified to incorporate the Helmholtz free energies calculated in the finite temperature Thomas-Fermi approximation using Skyrme effective interactions. In this formulation, the density of the fragments at the freeze-out configuration corresponds to the equilibrium value obtained in the Thomas-Fermi approximation at the given temperature. The behavior of the nuclear caloric curve at constant volume is investigated in the micro-canonical ensemble and a plateau is observed for excitation energies between 8 and 10 MeV per nucleon. A kink in the caloric curve is found at the onset of this gas transition, indicating the existence of a small excitation energy region with negative heat capacity. In contrast to previous statistical calculations, this situation takes place even in this case in which the system is constrained to fixed volume. The observed phase transition takes place at approximately constant entropy. The charge distribution and other observables also turn out to be sensitive to the treatment employed in the calculation of the free energies and the fragments' volumes at finite temperature, specially at high excitation energies. The isotopic distribution is also affected by this treatment, which suggests that this prescription may help to obtain information on the nuclear equation of state

BCYCLIC: A parallel block tridiagonal matrix cyclic solver

13 pages, 6 figures.A block tridiagonal matrix is factored with minimal fill-in using a cyclic reduction algorithm that is easily parallelized. Storage of the factored blocks allows the application of the inverse to multiple right-hand sides which may not be known at factorization time. Scalability with the number of block rows is achieved with cyclic reduction, while scalability with the block size is achieved using multithreaded routines (OpenMP, GotoBLAS) for block matrix manipulation. This dual scalability is a noteworthy feature of this new solver, as well as its ability to efficiently handle arbitrary (non-powers-of-2) block row and processor numbers. Comparison with a state-of-the art parallel sparse solver is presented. It is expected that this new solver will allow many physical applications to optimally use the parallel resources on current supercomputers. Example usage of the solver in magneto-hydrodynamic (MHD), three-dimensional equilibrium solvers for high-temperature fusion plasmas is cited.This research has been sponsored by the US Department of Energy under Contract DE-AC05-00OR22725 with UT-Battelle, LLC. This research used resources of the National Center for Computational Sciences at Oak Ridge National Laboratory, which is supported by the Office of Science of the Department of Energy under Contract DE-AC05-00OR22725.Publicad