Symmetry properties of one- and two- electron molecular integrals

The maximum numbers of distinct one- and two-electron integrals that arise in calculating the electronic energy of a molecule are discussed. It is shown that these may be calculated easily using the character table of the symmetry group of the set of basis functions used to express the wave function. Complications arising from complex group representations and from a conflict of symmetry between the basis set and the nuclear configuration are considered and illustrated by examples.

Metrological characterization of sensors and instrumentation for distribution grid monitoring and electrical asset diagnostics

The Smart Grid needs a large amount of information to be operated and day by day new information is required to improve the operation performance. It is also fundamental that the available information is reliable and accurate. Therefore, the role of metrology is crucial, especially if applied to the distribution grid monitoring and the electrical assets diagnostics. This dissertation aims at better understanding the sensors and the instrumentation employed by the power system operators in the above-mentioned applications and studying new solutions. Concerning the research on the measurement applied to the electrical asset diagnostics: an innovative drone-based measurement system is proposed for monitoring medium voltage surge arresters. This system is described, and its metrological characterization is presented. On the other hand, the research regarding the measurements applied to the grid monitoring consists of three parts. The first part concerns the metrological characterization of the electronic energy meters’ operation under off-nominal power conditions. Original test procedures have been designed for both frequency and harmonic distortion as influence quantities, aiming at defining realistic scenarios. The second part deals with medium voltage inductive current transformers. An in-depth investigation on their accuracy behavior in presence of harmonic distortion is carried out by applying realistic current waveforms. The accuracy has been evaluated by means of the composite error index and its approximated version. Based on the same test setup, a closed-form expression for the measured current total harmonic distortion uncertainty estimation has been experimentally validated. The metrological characterization of a virtual phasor measurement unit is the subject of the third and last part: first, a calibrator has been designed and the uncertainty associated with its steady-state reference phasor has been evaluated; then this calibrator acted as a reference, and it has been used to characterize the phasor measurement unit implemented within a real-time simulator.

Energy absorbed by electronic body protectors from kicks in a taekwondo competition

Objective: Although some scientific information on electronic body protectors in taekwondo is available, no research has been done to assess the impact of kicks in a competitive situation. The purpose of this study, then, was to assess the energy absorbed by these protectors from kicks performed in an actual taekwondo competition. Methods: Subjects consisted of junior (14-17 years) and senior (>= 18 years) male taekwondo-in, who participated in an open tournament. Data on the energy imparted by valid kicks in Joules (1) were collected from a public visual electronic monitor. Results: Energy was higher for the seniors: 264.31 +/- 56.63 J versus 224.38 +/- 48.23 J for the juniors (eta(2) = 0.121). The seniors scored lower in percent impact but the effect was trivial: 123.46 +/- 24.77% versus 136.70 +/- 26.33% (eta(2) = 0.087). Conclusions: The difference between senior and junior taekwondo-in in absolute energy generated was small, while the difference in relative energy impact was trivial in favour of the junior taekwondo athletes.

The force, power, and energy of the 100 meter sprint

At the 2008 Summer Olympics in Beijing, Usain Bolt broke the world record for the 100 m sprint. Just one year later, at the 2009 World Championships in Athletics in Berlin he broke it again. A few months after Beijing, Eriksen [Am. J. Phys. 77, 224-228 (2009)] studied Bolt's performance and predicted that Bolt could have run about one-tenth of a second faster, which was confirmed in Berlin. In this paper we extend the analysis of Eriksen to model Bolt's velocity time dependence for the Beijing 2008 and Berlin 2009 records. We deduce the maximum force, the maximum power, and the total mechanical energy produced by Bolt in both races. Surprisingly, we conclude that all of these values were smaller in 2009 than in 2008.

A variational method for the calculation of spin-rovibronic energy levels of any triatomic molecule in an electronic triplet state

The triatomic spin-rovibronic variational code RVIB3 has been extended to include the effect of two uncoupled electrons, for both (3)Sigma(-) and (3)Pi (Renner-Teller) electronic states. The spin-orbital-rotational kinetic energy is included in the usual way, via terms (J+L+S). The phenomenological terms AL.S and lambda 2/3(3S(z)(2)) are introduced to reproduce the 3 spin-orbit and spin-spin splittings, respectively. Calculations are performed to evaluate the spin-rovibronic energy levels of CCO (X) over tilde (3) Sigma(-) and CCO (A) over tilde (3) Pi for which the Born-Oppenheimer potentials are derived from high-accuracy ab initio calculations.

Vibrational energy levels for the electronic ground state of the diazocarbene (CNN) molecule

The vibrational energy levels of diazocarbene (diazomethylene) in its electronic ground state, (X) over tilde (3) Sigma(-) CNN, have been predicted using the variational method. The potential energy surfaces of (X) over tilde (3) A" CNN were determined by employing ab initio single reference coupled cluster with single and double excitations (CCSD), CCSD with perturbative triple excitations [CCSD(T)], multi-reference complete active space self-consistent-field (CASSCF), and internally contracted multi-reference configuration interaction (ICMRCI) methods. The correlation-consistent polarised valence quadruple zeta (cc-pVQZ) basis set was used. Four sets of vibrational energy levels determined from the four distinct analytical potential functions have been compared with the experimental values from the laser-induced fluorescence measurements of Wurfel et al. obtained in 1992. The CCSD, CCSD(T), and CASSCF potentials have not provided satisfactory agreement with the experimental observations. In this light, the importance of both non-dynamic (static) and dynamic correlation effects in describing the ground state of CNN is emphasised. Our best theoretical fundamental frequencies at the cc-pVQZ ICMRCI level of theory, v(1) = 1230, v(2) = 394, and v(3) = 1420 cm(-1) are in excellent agreement with the experimental values of v(1) = 1235, v(2) = 396, and v(3) = 1419cm(-1) and the mean absolute deviation between the 23 calculated and experimental vibrational energy levels is only 7.4 cm(-1). It is shown that the previously suggested observation of the v(3) frequency at about 2847cm(-1) was in fact the first overtone 2v(3).

Rovibrational energy levels for the electronic ground state of A1OH

The vibrational-rotational energy levels of aluminum monohydroxide in its electronic ground state, (A) over tilde (1)A' AlOH, have been predicted using the variational method. The potential energy surface of the (X) over tilde (1)A' ground state of AlOH was determined employing the ab initio coupled cluster method with single, double, and perturbative triple excitations [CCSD(T)] and the correlation-consistent polarized valence quadruple zeta (cc-pVQZ) basis set. Low-lying J= 0 and J= 1 vibrational levels are reported. These are analyzed in terms of the quasilinearity of the molecule. Coriolis effects are shown to be significant. We hope that our predictions will be of value in the future when assigning rovibrational transitions in spectroscopic studies. (c) 2006 Elsevier B.V. All rights reserved.

Methodology To model the energy and greenhouse gas emissions of electronic software distributions

A new electronic software distribution (ESD) life cycle analysis (LCA)methodology and model structure were constructed to calculate energy consumption and greenhouse gas (GHG) emissions. In order to counteract the use of high level, top-down modeling efforts, and to increase result accuracy, a focus upon device details and data routes was taken. In order to compare ESD to a relevant physical distribution alternative,physical model boundaries and variables were described. The methodology was compiled from the analysis and operational data of a major online store which provides ESD and physical distribution options. The ESD method included the calculation of power consumption of data center server and networking devices. An in-depth method to calculate server efficiency and utilization was also included to account for virtualization and server efficiency features. Internet transfer power consumption was analyzed taking into account the number of data hops and networking devices used. The power consumed by online browsing and downloading was also factored into the model. The embedded CO2e of server and networking devices was proportioned to each ESD process. Three U.K.-based ESD scenarios were analyzed using the model which revealed potential CO2e savings of 83% when ESD was used over physical distribution. Results also highlighted the importance of server efficiency and utilization methods.

Analysis and clustering of residential customers energy behavioral demand using smart meter data

Clustering methods are increasingly being applied to residential smart meter data, providing a number of important opportunities for distribution network operators (DNOs) to manage and plan the low voltage networks. Clustering has a number of potential advantages for DNOs including, identifying suitable candidates for demand response and improving energy profile modelling. However, due to the high stochasticity and irregularity of household level demand, detailed analytics are required to define appropriate attributes to cluster. In this paper we present in-depth analysis of customer smart meter data to better understand peak demand and major sources of variability in their behaviour. We find four key time periods in which the data should be analysed and use this to form relevant attributes for our clustering. We present a finite mixture model based clustering where we discover 10 distinct behaviour groups describing customers based on their demand and their variability. Finally, using an existing bootstrapping technique we show that the clustering is reliable. To the authors knowledge this is the first time in the power systems literature that the sample robustness of the clustering has been tested.

The force, power, and energy of the 100 meter sprint

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

The electronic detail of a digital pH-meter

This paperwork presents the complete circuitry used to build a microcontroller-based pH-meter. Key control software is also discussed. An industry-standard glass combination electrode has been employed for pH detection. Electrode parameter extraction procedure is presented. Good measurement results, with 1 % error, have been attained. Copyright© (2006) by the International Measurement Federation (IMEKO).

Modeling approach based on experimental results for prediction of measurement errors in energy meters

This paper presents a general modeling approach to investigate and to predict measurement errors in active energy meters both induction and electronic types. The measurement error modeling is based on Generalized Additive Model (GAM), Ridge Regression method and experimental results of meter provided by a measurement system. The measurement system provides a database of 26 pairs of test waveforms captured in a real electrical distribution system, with different load characteristics (industrial, commercial, agricultural, and residential), covering different harmonic distortions, and balanced and unbalanced voltage conditions. In order to illustrate the proposed approach, the measurement error models are discussed and several results, which are derived from experimental tests, are presented in the form of three-dimensional graphs, and generalized as error equations. © 2009 IEEE.

NodePM: A Remote Monitoring Alert System for Energy Consumption Using Probabilistic Techniques

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Desenvolvimento de um smart meter: um estudo sobre eficiência energética através das redes inteligentes

Pós-graduação em Engenharia Elétrica - FEB

Accurate ab initio potential energy surfaces for the (3)A '' and (3)A ' electronic states of the O(P-3) plus HBr system

In this work, we report the construction of potential energy surfaces for the (3)A '' and (3)A' states of the system O(P-3) + HBr. These surfaces are based on extensive ab initio calculations employing the MRCI+Q/CBS+SO level of theory. The complete basis set energies were estimated from extrapolation of MRCI+Q/aug-cc-VnZ(-PP) (n = Q, 5) results and corrections due to spin-orbit effects obtained at the CASSCF/aug-cc-pVTZ(-PP) level of theory. These energies, calculated over a region of the configuration space relevant to the study of the reaction O(P-3) + HBr -> OH + Br, were used to generate functions based on the many-body expansion. The three-body potentials were interpolated using the reproducing kernel Hilbert space method. The resulting surface for the (3)A '' electronic state contains van der Waals minima on the entrance and exit channels and a transition state 6.55 kcal/mol higher than the reactants. This barrier height was then scaled to reproduce the value of 5.01 kcal/mol, which was estimated from coupled cluster benchmark calculations performed to include high-order and core-valence correlation, as well as scalar relativistic effects. The (3)A' surface was also scaled, based on the fact that in the collinear saddle point geometry these two electronic states are degenerate. The vibrationally adiabatic barrier heights are 3.44 kcal/mol for the (3)A '' and 4.16 kcal/mol for the (3)A' state. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4705428]