Analytical potentials for triatomic molecules from spectroscopic data V. Application to HOX (X=F, Cl, Br, I)

Analytical potential energy functions are reported for HOX (X=F, Cl, Br, I). The surface for HOF predicts two metastable minima as well as the equilibrium configuration. These correspond to HFO (bent) and OHF (linear). Ab initio calculations performed for the HOF surface confirm these predictions. Comparisons are drawn between the two sets of results, and a vibrational analysis is undertaken for the hydrogen bonded OHF species. For HOCl, one further minimum is predicted, corresponding to HClO (bent), the parameters for which compare favourably with those reported from ab initio studies. In contrast, only the equilibrium configurations are predicted to be stable for HOBr and HOI.

Implementing a generic systolic array for genetic algorithms

We have designed a highly parallel design for a simple genetic algorithm using a pipeline of systolic arrays. The systolic design provides high throughput and unidirectional pipelining by exploiting the implicit parallelism in the genetic operators. The design is significant because, unlike other hardware genetic algorithms, it is independent of both the fitness function and the particular chromosome length used in a problem. We have designed and simulated a version of the mutation array using Xilinix FPGA tools to investigate the feasibility of hardware implementation. A simple 5-chromosome mutation array occupies 195 CLBs and is capable of performing more than one million mutations per second. I. Introduction Genetic algorithms (GAs) are established search and optimization techniques which have been applied to a range of engineering and applied problems with considerable success [1]. They operate by maintaining a population of trial solutions encoded, using a suitable encoding scheme.

Systolic random number generation for genetic algorithms

A parallel hardware random number generator for use with a VLSI genetic algorithm processing device is proposed. The design uses an systolic array of mixed congruential random number generators. The generators are constantly reseeded with the outputs of the proceeding generators to avoid significant biasing of the randomness of the array which would result in longer times for the algorithm to converge to a solution. 1 Introduction In recent years there has been a growing interest in developing hardware genetic algorithm devices [1, 2, 3]. A genetic algorithm (GA) is a stochastic search and optimization technique which attempts to capture the power of natural selection by evolving a population of candidate solutions by a process of selection and reproduction [4]. In keeping with the evolutionary analogy, the solutions are called chromosomes with each chromosome containing a number of genes. Chromosomes are commonly simple binary strings, the bits being the genes.

Analytical functions for the ground state potential surfaces of C3 (X 1 Σ g+) and HCN (X 1 Σ +)

Analytic functions have been obtained to represent the potential energy surfaces of C3 and HCN in their ground electronic states. These functions closely reproduce the available data on the energy, geometry, and force constants in all stable conformations, as well as data on the various dissociation products, and ab initio calculations of the energy at other conformations. The form of the resulting surfaces are portrayed in various ways and discussed briefly.

Analytical potentials for triatomic molecules from spectroscopic data VI. On choosing internal coordinates to describe triatomic potential energy surfaces with more than one minimum

Orthogonal internal coordinates are defined which have useful properties for constructing the potential energy functions of triatomic molecules with two or three minima on the surface. The coordinates are used to obtain ground state potentials of ClOO and HOF, both of which have three minima.

Analytical potentials for triatomic molecules VIII. A two valued surface for the lowest 1A¢ surfaces of H2O

Ab initio calculations of the energy have been made at approximately 150 points on the two lowest singlet A' potential energy surfaces of the water molecule, 1A' and 1A', covering structures having D∞h, C∞v, C2v and Cs symmetries. The object was to obtain an ab initio surface of uniform accuracy over the whole three-dimensional coordinate space. Molecular orbitals were constructed from a double zeta plus Rydberg basis, and correlation was introduced by single and double excitations from multiconfiguration states which gave the correct dissociation behaviour. A two-valued analytical potential function has been constructed to fit these ab initio energy calculations. The adiabatic energies are given in our analytical function as the eigenvalues of a 2 2 matrix, whose diagonal elements define two diabatic surfaces. The off-diagonal element goes to zero for those configurations corresponding to surface intersections, so that our adiabatic surface exhibits the correct Σ/II conical intersections for linear configurations, and singlet/triplet intersections of the O + H2 dissociation fragments. The agreement between our analytical surface and experiment has been improved by using empirical diatomic potential curves in place of those derived from ab initio calculations.

A benchmark method for global optimization problems in structure determination from powder diffraction data

Quasi-Newton-Raphson minimization and conjugate gradient minimization have been used to solve the crystal structures of famotidine form B and capsaicin from X-ray powder diffraction data and characterize the chi(2) agreement surfaces. One million quasi-Newton-Raphson minimizations found the famotidine global minimum with a frequency of ca 1 in 5000 and the capsaicin global minimum with a frequency of ca 1 in 10 000. These results, which are corroborated by conjugate gradient minimization, demonstrate the existence of numerous pathways from some of the highest points on these chi(2) agreement surfaces to the respective global minima, which are passable using only downhill moves. This important observation has significant ramifications for the development of improved structure determination algorithms.

Mapping and controlling molecular processes: The application of control theory and system identification algorithms to ASOPS and other fast pulse spectroscopies

Asynchronous Optical Sampling (ASOPS) [1,2] and frequency comb spectrometry [3] based on dual Ti:saphire resonators operated in a master/slave mode have the potential to improve signal to noise ratio in THz transient and IR sperctrometry. The multimode Brownian oscillator time-domain response function described by state-space models is a mathematically robust framework that can be used to describe the dispersive phenomena governed by Lorentzian, Debye and Drude responses. In addition, the optical properties of an arbitrary medium can be expressed as a linear combination of simple multimode Brownian oscillator functions. The suitability of a range of signal processing schemes adopted from the Systems Identification and Control Theory community for further processing the recorded THz transients in the time or frequency domain will be outlined [4,5]. Since a femtosecond duration pulse is capable of persistent excitation of the medium within which it propagates, such approach is perfectly justifiable. Several de-noising routines based on system identification will be shown. Furthermore, specifically developed apodization structures will be discussed. These are necessary because due to dispersion issues, the time-domain background and sample interferograms are non-symmetrical [6-8]. These procedures can lead to a more precise estimation of the complex insertion loss function. The algorithms are applicable to femtosecond spectroscopies across the EM spectrum. Finally, a methodology for femtosecond pulse shaping using genetic algorithms aiming to map and control molecular relaxation processes will be mentioned.

EnvironalPlanning: an analytical network process model for environmentally conscious construction planning

Although the construction pollution index has been put forward and proved to be an efficient approach to reducing or mitigating pollution level during the construction planning stage, the problem of how to select the best construction plan based on distinguishing the degree of its potential adverse environmental impacts is still a research task. This paper first reviews environmental issues and their characteristics in construction, which are critical factors in evaluating potential adverse impacts of a construction plan. These environmental characteristics are then used to structure two decision models for environmental-conscious construction planning by using an analytic network process (ANP), including a complicated model and a simplified model. The two ANP models are combined and called the EnvironalPlanning system, which is applied to evaluate potential adverse environmental impacts of alternative construction plans.