Search results for "Configurations"

A theory ofnonverticaltriplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π* triplet donors to 1,3,5…

2004

Triplet energy transfer (TET) from aromatic donors to 1,3,5,7-cyclooctatetraene (COT) is an extreme case of "nonvertical" behavior, where the transfer rate for low-energy donors is considerably faster than that predicted for a thermally activated (Arrhenius) process. To explain the anomalous TET of COT and other molecules, a new theoretical model based on transition state theory for nonadiabatic processes is proposed here, which makes use of the adiabatic potential energy surfaces (PES) of reactants and products, as computed from high-level quantum mechanical methods, and a nonadiabatic transfer rate constant. It is shown that the rate of transfer depends on a geometrical distortion paramet…

Full configuration interaction calculation of singlet excited states of Be3

2004

The full configuration interaction (FCI) study of the singlets vertical spectrum of the neutral beryllium trimer has been performed using atomic natural orbitals [3s2p1d] basis set. The FCI triangular equilibrium structure of the ground state has been used to calculate the FCI vertical excitation energies up to 4.8 eV. The FCI vertical ionization potential for the same geometry and basis set amounts to 7.6292 eV. The FCI dipole and quadrupole transition moments from the ground state are reported as well. The FCI electric quadrupole moment of the X (3)A(1) (') ground state has been also calculated with the same basis set (Theta(zz)=-2.6461 a.u., Theta(xx)=Theta(yy)=-1/2Theta(zz)). Twelve of …

Distance Learning – Projecting a Learning Unit. Example of Good Practice

2013

Abstract Distance Learning is a flexible form of university education which focuses on students ‘self-study, the institution which organizes the study programme provides the students with the adequate learning resources. Designing a university course addressed to Distance Learning students represents a key point in the process of education. The purpose of our research is to specify the demands in designing a Distance Learning university course, examining and illustrating each aspect in designing a learning unit with the topic: The Concept of “Stylistic Field”. The learning material is designed according to established objectives, it is accessible, accurate, yet attractive in design, and it …

Magic numbers, excitation levels, and other properties of small neutral math clusters (N < 50)

2006

The ground-state energies and the radial and pair distribution functions of neutral math clusters are systematically calculated by the diffusion Monte Carlo method in steps of one math atom from 3 to 50 atoms. In addition the chemical potential and the low-lying excitation levels of each cluster are determined with high precision. These calculations reveal that the “magic numbers” observed in experimental math cluster size distributions, measured for free jet gas expansions by nondestructive matter-wave diffraction, are not caused by enhanced stabilities. Instead they are explained in terms of an enhanced growth due to sharp peaks in the equilibrium concentrations in the early part of the e…

Intra-urban spatial distributions of population and employment : the case of the agglomeration of Dijon, 1999

2003

The aim of this paper is to analyze the intra-urban spatial distributions of population and employment in the agglomeration of Dijon (regional capital of Burgundy, France). We study whether this agglomeration has followed the general tendency of job decentralization observed in most urban areas or whether it is still characterized by a monocentric pattern. In that purpose, we use a sample of 136 observations at the communal and at the IRIS (infra-urban statistical area) levels with 1999 census data and the employment database SIRENE (INSEE). First; we study the spatial pattern of total employment and employment density using exploratory spatial data analysis. Apart from the CBD, few IRIS ar…

Depletion in Bose-Einstein condensates using quantum field theory in curved space

2007

5 pages.-- PACS nrs.: 03.75.Kk; 05.30.Jp; 04.62.+v; 04.70.Dy.-- ISI Article Identifier: 000246074600122.-- ArXiv pre-print available at: http://arxiv.org/abs/cond-mat/0610367

Divorce and Gendered Family (Re)Configurations in a Sample of Employed and Higher Educated Mothers and Fathers

2020

Altres ajuts: CSO2016-78715-R From 26 semi-structured interviews conducted in Spain we examine how motherhood and fatherhood is redefined and how family configurations are reshaped after a divorce or separation. The existence of common children in our sample meant that their original nuclear family never completely dissolved as the meaning of families became broader and more complex. Family was not restricted to a specific home, those who shared a home weren't necessarily united by family ties, nor did living alone necessarily mean a lack of family, stable relationships, or strong emotional ties. Gender transcended all divorce-related issues although for all respondents post-divorce motheri…

Excited states of the water molecule: Analysis of the valence and Rydberg character

2008

The excited states of the water molecule have been analyzed by using the extended quantum-chemical multistate CASPT2 method, namely, MS-CASPT2, in conjunction with large one-electron basis sets of atomic natural orbital type. The study includes 13 singlet and triplet excited states, both valence and 3s-, 3p-, and 3d-members of the Rydberg series converging to the lowest ionization potential and the 3s- and 3p-Rydberg members converging to the second low-lying state of the cation, 1 math. The research has been focused on the analysis of the valence or Rydberg character of the low-lying states. The computation of the 1 math state of water at different geometries indicates that it has a predom…

Sexing "Emma": Stable and Unstable Bodies in Jane Austen's Fictional World

2011

Qualitative differences in the exploration of upright and upside-down faces in four-month-old infants : An eye-movement study

2006

The goal of this study was to test if apprentice readers (6-7 to 7-8 years old) and beginner readers (8-9 to 10-11 years old) perceive syllabic units in written words. The paradigm of illusory conjunctions was used because it can determine the infra-lexical units identified at the first steps of the written stimuli process. Two experiments were conducted on children from the first (6-7 years old) to the last years (10-11 years old) of the learning-to-read process. Results have shown that children perceive syllables in letter sequences as soon as the end of the first year of the learning-to-read process. The perception of these units is the result of two information sources: the syllabic pho…