A theoretical study of the A2 ∑+-X2∏ system of the SiP molecule

The A2∑+ and Z2∏ electronic states of the SiP species have been investigated theoretically at a very high level of correlation treatment (CASSCF/MRSDCI). Very accurate potential energy curves are presented for both states, as well as the associated spectroscopic constants as derived from the vib-rotational energy levels determined by means of the numerical solution of the radial Schrödinger equation. Electronic transition moment function, oscillator strengths, Einstein coefficients for spontaneous emission, and Franck-Condon factors for the A2∑+-X2∏ system have been calculated. Dipole moment functions and radiative lifetimes for both states have also been determined. Spin-orbit coupling constants are also reported. The radiative lifetimes for the A2∑+ state, taking into account the spin-orbit diagonal correction to the X2∏ state, decrease from a value of 138 ms at v′ = 0 to 0.48 ms at v′ = 8, and, for the X2∏ state, from 2.32 s at v″ = 1 to 0.59 s at v″ = 5. Vibrational and rotational transitions are expected to be relatively strong.

Estimates of covariance functions for growth of Nelore cattle applying a parametric correlation structure to model within-animal correlations

A total of 20,065 weights recorded on 3016 Nelore animals were used to estimate covariance functions for growth from birth to 630 days of age, assuming a parametric correlation structure to model within-animal correlations. The model of analysis included fixed effects of contemporary groups and age of dam as quadratic covariable. Mean trends were taken into account by a cubic regression on orthogonal polynomials of animal age. Genetic effects of the animal and its dam and maternal permanent environmental effects were modelled by random regressions on Legendre polynomials of age at recording. Changes in direct permanent environmental effect variances were modelled by a polynomial variance function, together with a parametric correlation function to account for correlations between ages. Stationary and nonstationary models were used to model within-animal correlations between different ages. Residual variances were considered homogeneous or heterogeneous, with changes modelled by a step or polynomial function of age at recording. Based on Bayesian information criterion, a model with a cubic variance function combined with a nonstationary correlation function for permanent environmental effects, with 49 parameters to be estimated, fitted best. Modelling within-animal correlations through a parametric correlation structure can describe the variation pattern adequately. Moreover, the number of parameters to be estimated can be decreased substantially compared to a model fitting random regression on Legendre polynomial of age. © 2004 Elsevier B.V. All rights reserved.

Efeito materno sobre a curva de crescimento de ovinos Santa Inês por meio de modelos de regressão aleatória

Data set of 17.767 weight records of 4.210 Santa Inês lambs were used aiming to evaluate the importance of the inclusion of the maternal effect in the model to estimate components of (Co) variance and resulting genetic parameters for the growth curve through random regression models. The fixed and random regressions were fitted using Legendre Polynomials of order three, being fit four models that differed in relation to the inclusion of the additive genetic and permanent environmental maternal effects. Considerable increase was observed in Log L and decrease in the criteria AIC and BIC when the maternal effect was included (genetic or permanent environmental), evidencing its importance. The maternal genetic effect explained larger proportion of the phenotypic variance than the maternal permanent environmental along the growth curve. The direct additive genetic variance was inflated by maternal effect, when this last one was not considered in the analysis model, reflecting the same behavior in the heritabilities. The maternal permanent environmental effect contributed to maternal variance, as well as, it inflated maternal genetic variance, when it was not considered in the model. Similar behavior was verified with maternal heritability. The correlation estimated for the four models hardly differed in function of maternal effect. The maternal effect should be considered in the genetic studies of the growth curve of Santa Inês sheep.

O oscilador de Morse forçado e a influência do dipolo permanente na dissociação molecular

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Diferentes abordagens para modelar a produção de leite de bovinos da raça Guzerá

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Analogia entre propriedades de alguns polinômios ortogonais em uma e em várias variáveis

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estimates of genetic parameters for total milk yield over multiple ages in Brazilian Murrah buffaloes using different models

The objective of this study was to estimate variance components and genetic parameters for accumulated 305-day milk yield (MY305) over multiple ages, from 24 to 120 months of age, applying random regression (RRM), repeatability (REP) and multi-trait (MT) models. A total of 4472 lactation records from 1882 buffaloes of the Murrah breed were utilized. The contemporary group (herd-year-calving season) and number of milkings (two levels) were considered as fixed effects in all models. For REP and RRM, additive genetic, permanent environmental and residual effects were included as random effects. MT considered the same random effects as did REP and RRM with the exception of permanent environmental effect. Residual variances were modeled by a step function with 1, 4, and 6 classes. The heritabilities estimated with RRM increased with age, ranging from 0.19 to 0.34, and were slightly higher than that obtained with the REP model. For the MT model, heritability estimates ranged from 0.20 (37 months of age) to 0.32 (94 months of age). The genetic correlation estimates for MY305 obtained by RRM (L23.res4) and MT models were very similar, and varied from 0.77 to 0.99 and from 0.77 to 0.99, respectively. The rank correlation between breeding values for MY305 at different ages predicted by REP, MT, and RRM were high. It seems that a linear and quadratic Legendre polynomial to model the additive genetic and animal permanent environmental effects, respectively, may be sufficient to explain more parsimoniously the changes in MY305 genetic variation with age.

Random regression models using different functions to model milk flow in dairy cows

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

Scattering equations, generating functions and all massless five point tree amplitudes

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

Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Persistência na lactação para vacas da raça Holandesa criadas no Estado do Rio Grande do Sul via modelos de regressão aleatória

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estimação de funções de covariância para características de crescimento da raça Tabapuã utilizando modelos de regressão aleatória

Foram utilizados 35.732 registros de peso do nascimento aos 660 dias de idade de 8.458 animais da raça Tabapuã para estimar funções de covariância utilizando modelos de regressão aleatória sobre polinômios de Legendre. Os modelos incluíram: como aleatórios, os efeitos genético aditivo direto, materno, de ambiente permanente de animal e materno; como fixos, os efeitos de grupo de contemporâneo; como covariáveis, a idade do animal à pesagem e a idade da vaca ao parto (linear e quadrática); e sobre a idade à pesagem, polinômio ortogonal de Legendre (regressão cúbica) foi considerado para modelar a curva média da população. O resíduo foi modelado considerando sete classes de variância e os modelos foram comparados pelos critérios de informação Bayesiano de Schwarz e Akaike. O melhor modelo apresentou ordens 4, 3, 6, 3 para os efeitos genético aditivo direto e materno, de ambiente permanente de animal e materno, respectivamente. As estimativas de covariância e herdabilidades, obtidas utilizando modelo bicaracter, e de regressão aleatória foram semelhantes. As estimativas de herdabilidade para o efeito genético aditivo direto, obtidas com o modelo de regressão aleatória, aumentaram do nascimento (0,15) aos 660 dias de idade (0,45). Maiores estimativas de herdabilidade materna foram obtidas para pesos medidos logo após o nascimento. As correlações genéticas variaram de moderadas a altas e diminuíram com o aumento da distância entre as pesagens. A seleção para maiores pesos em qualquer idade promove maior ganho de peso do nascimento aos 660 dias de idade.

Bayesian analysis of random regression models using B-splines to model test-day milk yield of Holstein cattle in Brazil

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Estimates of genetic parameters for scrotal circumference using random regression models in Nelore cattle

A total of 15,901 scrotal circumference (SC) records from 5300 Nelore bulls, ranging from 229 to 560 days of age, were used with the objective of estimating (co)variance functions for SC, using random regression models. Models included the fixed effects of contemporary group and age of dam at calving as covariable (linear and quadratic effects). To model the population mean trend, a third order Legendre polynomial on animal age was utilized. The direct additive genetic and animal permanent environmental random effects were modeled by Legendre polynomials on animal age, with orders of fit ranging from 1 to 5. Residual variances were modeled considering 1 (homogeneity of variance) or 4 age classes. Results obtained with the random regression models were compared to multi-trait analysis. (Co)variance estimates using multi-trait and random regression models were similar. The model considering a third- and fifth-order Legendre polynomials for additive genetic and animal permanent environmental effects, respectively, was the most adequate to model changes in variance of SC with age. Heritability estimates for SC ranged from 0.24 (229 days of age) to 0.47 (300 days of age), remained almost constant until 500 days of age (0.52), decreasing thereafter (0.44). In general, the genetic correlations between measures of scrotal circumference obtained from 229 to 560 days of age decreased with increasing distance between ages. For genetic evaluation scrotal circumference could be measured between 400 and 500 days of age. (C) 2010 Elsevier B.V. All rights reserved.

Random regression models using different functions to model test-day milk yield of Brazilian Holstein cows

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