Search results for "basis"
showing 10 items of 760 documents
Ab Initio Methods for Excited States
2005
This chapter focuses mainly on the performance of ab initio methods for the description of spectroscopic molecular properties of compounds. Most of the quantum-chemical methods developed up to date are based on the concept of the one-electron wave function. The electronic states of a system with N electrons are described by a double expansion. Molecular orbitals (MOs) are one-electron wave functions expressed as linear combinations of a known one-electron basis set (K) and the N electron wave function is formulated in a many-electron basis set formed by determinants (or linear combination of them to form spin-adapted wave functions), built as normalized antisymmetric products of MOs. Accord…
Ab initio molecular orbital study of SenS4−nN4 (n = 0−4)
1995
Abstract We report an ab initio study of Se n S 4− n N 4 ( n = 0−4). The full geometry optimization for each molecule was performed at the Hartree-Fock level of theory involving the MIDI-4 ∗ basis sets for atomic orbitals. The correction for electron correlation was carried out for optimized geometries by utilizing the second-order Moller-Plesset (MP2) perturbation theory. The fundamental vibrations calculated for all molecular species verified that all molecules lie at the local minima. All molecules showed cage structures similar to those observed experimentally for S 4 N 4 and Se 4 N 4 . The calculated bond parameters of S 4 N 4 and Se 4 N 4 were in good agreement with the experimental v…
Electron correlation effects on the calculated 13C NMR spectra of vinyl cations
1997
Abstract A study of calculated 13C NMR chemical shifts in vinyl cations is presented. The sensitivity of predicted isotropic shifts to correlation, basis set and geometry effects is explored. In order to obtain accurate estimates that are reasonably well converged with respect to further improvements in theory, it appears that the CCSD(T) method must be used with a basis of triple-zeta plus polarization quality on the carbon atoms. Second-order many-body perturbation theory performs adequately for all carbons except for that bearing the formal positive charge, while the self-consistent field approximation cannot be relied upon to predict even the correct qualitative ordering in the spectrum…
Quantitative prediction of gas-phase N15 and P31 nuclear magnetic shielding constants
2010
High-level ab initio benchmark calculations of the (15)N and (31)P NMR chemical shielding constants for a representative set of molecules are presented. The computations have been carried out at the Hartree-Fock self-consistent field (HF-SCF), density functional theory (DFT) (B-P86 and B3-LYP), second-order Moller-Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD), and CCSD augmented by a perturbative treatment of triple excitations [CCSD(T)] level of theory using basis sets of triple zeta quality or better. The influence of the geometry, the treatment of electron correlation, as well as basis set and zero-point vibrational effects on the shielding constants are d…
Spin State and Ligand Dissociation in [CpCoL2] Complexes (L = PH3, H2C=CH2): A Computational Study
1999
International audience; The relative energies of [CpCoL] compounds (L = PH3, H2C=CH2) were calculated at the DFT/B3LYP level of theory. The triplet spin state was found to be favored over the singlet by between 33.0 and 21.0 kcal mol−1 for both fixed and optimized geometries. The basis set size was found to be important for the energy calculations, particularly when the energetics of ligand dissociation was examined. The role of the triplet spin state in facilitating the ligand dissociation process is discussed.
Structural Health Monitoring Procedure for Composite Structures through the use of Artificial Neural Networks
2015
In this paper different architectures of Artificial Neural Networks (ANNs) for structural damage detection are studied. The main objective is to investigate an ANN able to detect and localize damage without any prior knowledge on its characteristics so as to serve as a real-time data processor for Structural Health Monitoring (SHM) systems. Two different architectures are studied: the standard feed-forward Multi Layer Perceptron (MLP) and the Radial Basis Function (RBF) ANNs. The training data are given, in terms of a Damage Index ℑD, properly defined using a piezoelectric sensor signal output to obtain suitable information on the damage position and dimensions. The electromechanical respon…
A semi-empirical multipurpose steady-state model of a fuel cell for household appliances
2013
In this paper, a multipurpose model of a proton exchange membrane fuel cell for household appliances is proposed. According to a conventional mathematical approach, the proposed model is derived from the physical and electro-chemical equations that rule the fuel cell behaviour. Differently from existing models, a parametric analysis is carried out and a few tunable parameters are accurately selected and identified. Furthermore, this paper proposes an innovative technique of unique model architecture which enables the designer to solve by himself the trade-off between complexity and accuracy on the basis of the specific applications. Three different choices could be performed by the designer…
Gabor filters in industrial inspection: a review. Application to semiconductor industry
2005
This paper focuses on reviewing some recent works of the use of Gabor filters dealing with industrial applications. After a brief recall of Gabor filter basis, the two usual uses of Gabor filters are recalled: filter bank approach and filter design approach. The third part presents recent published works domain by domain. A fourth part exposes our own work with Gabor Filters for defect detection on semiconductor. A short conclusion summarizes the paper.
ALE Simulation of Orthogonal Cutting: a New Approach to Model Heat Transfer Phenomena at the Tool-Chip Interface
2007
This paper presents a new procedure to evaluate the global heat transfer coefficient in orthogonal cutting. The knowledge of the actual heat transfer conditions is a fundamental issue as far as the life, tool wear and tool substitution interval are regarded. More in detail, an Arbitrary Lagrangian-Eulerian approach was utilised to model orthogonal cutting process and the numerical simulations were validated by making experimental tests for identifying cutting forces and internal tool temperatures. A mild steel was cut utilising both an uncoated (WC) and a coated (TiN) tool. On the basis of both experimental and simulative data, a consistent model of the global heat transfer coefficient as f…
On the reliability of ASHRAE conduction transfer function coefficients of walls
2000
The transfer function method recommended by the ASHRAE can be considered the most modern tool currently available for the thermal analysis of a building. It is particularly well suited for use with a computer as it makes it possible to describe with great accuracy the internal heat gain of walls using a small set of coefficients. The present paper shows how to calculate sets of coefficients diverse from that proposed by Mitalas who first developed the method and on the basis of an unequivocal criterion, to prove the advantages in using them. The authors also investigated some of the paramount mathematical and physical aspects which affect the approximation degree of the ASHRAE method and, w…