Search results for " method"
showing 10 items of 10455 documents
Ab initio quasi-relativistic calculations on angular momentum and magnetic couplings of molecular electronic states.
2002
Abstract We formulate an ab initio method of quasirelativistic calculations on angular momentum and magnetic transition matrix elements between adiabatic electronic states of molecules. Our approach is based on the construction of a state-selective effective Hamiltonian and transition density matrices by means of the multireference many-body perturbation theory. Pilot applications to the evaluation of B 0 + u → B ″1 u predissociation matrix elements in I 2 and interactions in the B 0 + u ∼ B 1 u complex of Te 2 are reported.
Solution of the Skyrme-Hartree–Fock–Bogolyubovequations in the Cartesian deformed harmonic-oscillator basis. (VIII) hfodd (v2.73y): A new version of …
2017
We describe the new version (v2.73y) of the code HFODD which solves the nuclear Skyrme Hartree-Fock or Skyrme Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following new features: (i) full proton-neutron mixing in the particle-hole channel for Skyrme functionals, (ii) the Gogny force in both particle-hole and particle-particle channels, (iii) linear multi-constraint method at finite temperature, (iv) fission toolkit including the constraint on the number of particles in the neck between two fragments, calculation of the interaction energy between fragments, and calculation of the nuclear and Coulomb ene…
Scope and Limitations of Baird's Theory on Triplet State Aromaticity: Application to the Tuning of Singlet–Triplet Energy Gaps in Fulvenes
2007
Utilizing Baird's theory on triplet state aromaticity, we show that the singlet-triplet energy gaps (DeltaE(ST)) of pentafulvenes are easily varied through substitution by as much as 36 kcal mol(-1). This exploits the fact that fulvenes act as aromatic chameleons in which the dipoles reverse on going from the singlet ground state (S(0)) to the lowest pipi* triplet state (T1); thus, their electron distributions are adapted so as to achieve some aromaticity in both states. The results are based on quantum chemical calculations with the OLYP density functional theory method and the CASPT2 ab initio method, as well as spectroscopic determination of DeltaE(ST) by triplet sensitization. The findi…
Island Homoaromaticity in the W-Shaped 2,4-Diphospha-3-arsapentadienide Anion and Related Compounds - Theoretical and Experimental Investigations
2012
A series of anions with general formula (R2C=P)2Pn– (Pn = N, P, As, Sb; R = H, Me, CF3, SiH3, SiMe3, SiF3) was investigated theoretically at the DFT (RI-BP86/TZVP) and RI-MP2/TZVP levels of approximation. Significantly sharpened central PPnP bond angles were predicted for the species with π-acceptor R substituents. The corresponding bond angle values decrease in the order Pn = N >> P > As > Sb. This finding is in agreement with the previously published structural data for [(Me3Si)2C=P]2P–. An island homoaromaticity was proposed as a suitable explanation for the observed effect. In more detail, it consists of shifting negative charge to the electron-withdrawing terminal groups with formation…
Experimental and Theoretical Studies of Nonclassical d 0 Cyclopentadienyl Polyhydride Complexes of Molybdenum and Tungsten
1998
Low-temperature protonation of compounds Cp{sup *}MH{sub 5}(PMe{sub 3}) (M = Mo, 1; W, 2) by HBF{sub 4}{center_dot}Et{sub 2}O in CD{sub 2}Cl{sub 2} or CDFCl{sub 2} affords the thermally unstable hexahydride derivatives [Cp{sup *}MH{sub 6}(PMe{sub 3})]{sup +} (M = Mo, 3; W, 4). The corresponding protonation of 1- and 2-d{sup 5} affords 3- and 4-d{sup 5}, respectively. The {Delta}{delta} on going from H{sub 6} to HD{sub 5} is small for both compounds, but positive for 3 and negative for 4, and no isotopic perturbation of resonance (IPR) is observed. The T{sub 1min} at 400 MHz for [Cp{sup *}MH{sub 6}(PMe{sub 3})]{sup +} apparently doubles on going from Mo to W (52 ms for 3 and approximately 10…
Attachment of chloride anion to sugars: mechanistic investigation and discovery of a new dopant for efficient sugar ionization/detection in mass spec…
2012
International audience; A new method for efficient ionization of sugars in the negative-ion mode of electrospray mass spectrometry is presented. Instead of using strongly hydrophobic dopants such as dichloromethane or chloroform, efficient ionization of sugars has been achieved by using aqueous HCl solution for the first time. This methodology makes it possible to use hydrophilic dopants, which are more appropriate for chromatographic separation techniques with efficient sugar ionization and detection in mass spectrometry. The interaction between chloride anions and monosaccharides (glucose and galactose) was studied by DFT in the gas phase and by implementing the polarizable continuum mode…
Detecting Hand-Head Occlusions in Sign Language Video
2013
A large body of current linguistic research on sign language is based on analyzing large corpora of video recordings. This requires either manual or automatic annotation of the videos. In this paper we introduce methods for automatically detecting and classifying hand-head occlusions in sign language videos. Linguistically, hand-head occlusions are an important and interesting subject of study as the head is a structural place of articulation in many signs. Our method combines easily calculable local video properties with more global hand tracking. The experiments carried out with videos of the Suvi on-line dictionary of Finnish Sign Language show that the sensitivity of the proposed local …
The IceCube prototype string in Amanda
2006
The Antarctic Muon And Neutrino Detector Array (Amanda) is a high-energy neutrino telescope. It is a lattice of optical modules (OM) installed in the clear ice below the South Pole Station. Each OM contains a photomultiplier tube (PMT) that detects photons of Cherenkov light generated in the ice by muons and electrons. IceCube is a cubic-kilometer-sized expansion of Amanda currently being built at the South Pole. In IceCube the PMT signals are digitized already in the optical modules and transmitted to the surface. A prototype string of 41 OMs equipped with this new all-digital technology was deployed in the Amanda array in the year 2000. In this paper we describe the technology and demonst…
Muon track reconstruction and data selection techniques in AMANDA
2004
The Antarctic Muon And Neutrino Detector Array (AMANDA) is a high-energy neutrino telescope operating at the geographic South Pole. It is a lattice of photo-multiplier tubes buried deep in the polar ice between 1500m and 2000m. The primary goal of this detector is to discover astrophysical sources of high energy neutrinos. A high-energy muon neutrino coming through the earth from the Northern Hemisphere can be identified by the secondary muon moving upward through the detector. The muon tracks are reconstructed with a maximum likelihood method. It models the arrival times and amplitudes of Cherenkov photons registered by the photo-multipliers. This paper describes the different methods of r…
A circular mesh scheme for the non-orthogonal finite difference time domain method
2002
Beam forming networks (BFN) are an important component of a complex satellite antenna system because they are used to provide accurate amplitude and phase excitation to the elements of the feed network. The need for handling high power and the need for a high degree of integrability, often leads one to choose square coaxial metal lines for constructing BFNs. BFNs usually require variable power dividers such as the rat-race (or ring) couplers with constant or variable divider ratios in order to deliver a prescribed amount of power to a certain element of an antenna array to steer the beam in a desired direction. However, modeling of such circular structures in square coaxial form is not an e…