• Title/Summary/Keyword: p-basis

Search Result 3,767, Processing Time 0.05 seconds

Study of the Valence and Rydberg States of a Lithium Dimer by the Multi-reference Configuration-interaction Method

  • Lee, Chun-Woo
    • Bulletin of the Korean Chemical Society
    • /
    • v.35 no.5
    • /
    • pp.1422-1432
    • /
    • 2014
  • Convergent all-electron multi-reference configuration-interaction (MRCI) calculations are performed for a lithium dimer with Kaufmann's Rydberg basis functions. A comparison of the results of these calculations with those of the effective core potential/core polarization potential (ECP/CPP) method and experimental data reveals the deficiency of the all-electron ab initio method. The deficiency is related to the mere 51.9% attainment of electron correlation for the ground state. The percent attainment of electron correlation for the first excited state is slightly better than that for the ground state, preventing us from obtaining better agreements with experimental data by means of increasing the size of basis sets. The Kaufmann basis functions are then used with the ECP/CPP method to obtain the accurate convergent potential energy curves for the $^1\prod_u$ states correlated to Li(2p) + Li(2p) and Li(2s) + Li(n = 2, 3, 4). Quantum defect curves (QDCs) calculated for both the $X^2\sum_g$ and 1 $^2\prod_u$ states of the $Li{_2}^+$ ion and the Lu-Fano plot reveal a strong series-series interaction between the two $2snp{\pi}$ and $2pnp{\pi}$ Rydberg series. The QDCs are then used to resolve assignment problems in the literature. The reassignments, performed by Jedrzejewski-Szemek et al., of the dissociation product of the D $^1\prod$ state from (2s+3d) to (2s+3p) and that of the 6 $^1\prod_u$ from (2s+4d) to (2s+4p) are found to be incorrect. It may be more natural to assign their $2snp{\pi}$ Rydberg series as a $2snd{\pi}$ series. The state, assigned as 5p $^1\prod_u$ by Ross et al. and 4d $^1\prod$ by Jedrzejewski-Szemek et al., is assigned as the 7 $^1\prod_u$ state, correlated to the Li(2s) + Li(4f) limit.

EFFICIENT IMPLEMENTATION OF GRAYSCALE MORPHOLOGICAL OPERATORS (형태학 필터의 효과적 구현 방안에 관한 연구)

  • 고성제;이경훈
    • The Journal of Korean Institute of Communications and Information Sciences
    • /
    • v.19 no.10
    • /
    • pp.1861-1871
    • /
    • 1994
  • This paper presents efficient real time software implementation methods for the grayscale morphological composite function processing (FP) system. The proposed method is based on a matrix representation of the composite FP system using a basis matrix composed of structuring elements. We propose a procedure to derive the basis matrix for composite FP systems with any grayscale structuring element (GSE). It is shown that composite FP operations including morphological opening and closing are more efficiently accomplished by a local matrix operation with the basis matrix rather than cascade operations, eliminating delays and requiring less memory storage. In the second part of this paper, a VLSI implementation architecture for grayscale morphological operators is presented. The proposed implementation architecture employs a bit-serial approach which allows grayscale morphological operations to be decomposed into bit-level binary operation unit for the p-bit grayscale singnal. It is shown that this realization is simple and modular structure and thus is suitable for VLSI implementation.

  • PDF

Validation of Prediction Equations of Energy Values of a Single Ingredient or Their Combinations in Male Broilers

  • Alvarenga, R.R.;Rodrigues, P.B.;Zangeronimo, M.G.;Oliveira, E.C.;Mariano, F.C.M.Q.;Lima, E.M.C.;Garcia, A.A.P. Jr;Naves, L.P.;Nardelli, N.B.S.
    • Asian-Australasian Journal of Animal Sciences
    • /
    • v.28 no.9
    • /
    • pp.1335-1344
    • /
    • 2015
  • A set of prediction equations to estimate the nitrogen-corrected apparent metabolizable energy (AMEn) of individual ingredients and diets used in the poultry feed industry was evaluated. The AMEn values of three energy ingredients (maize, sorghum and defatted maize germ meal), four protein ingredients (soybean meal, maize gluten meal 60% crude protein, integral micronized soy and roasted whole soybean) and four diets (three containing four feedstuffs, complex diets, and one containing only corn-soybean meal, basal diet) were determined using a metabolism assay with male broilers from 1 to 7, 8 to 21, 22 to 35, and 36 to 42 days old. These values were compared to the AMEn values presented in the tables of energy composition or estimated by equation predictions based on chemical composition data of feedstuffs. In general, the equation predictions more precisely estimated the AMEn of feedstuffs when compared to the tables of energy composition. The equation AMEn (dry matter [DM] basis) = 4,164.187+51.006 ether extract (% in DM basis)-197.663 ash-35.689 crude fiber (% in DM basis)-20.593 neutral detergent fiber (% in DM basis) ($R^2=0.75$) was the most applicable for the prediction of the energy values of feedstuffs and diets used in the poultry feed industry.

The Kinetics and Mechanism of the Nucleophilic Addition of Thiourea for Furfurylidene Acetophenone derivatives (Furfurylidene acetophenone유도체에 대한 Thiourea의 친핵성 첨가반응 메카니즘과 그 반응속도론적 연구)

  • Lee, Ki-Chang;Mok, Gap-Young;Oh, Se-Young;Ryu, Jung-Wok
    • Journal of the Korean Applied Science and Technology
    • /
    • v.14 no.1
    • /
    • pp.27-32
    • /
    • 1997
  • Furfurylidene acetophenone derivatives were synthesis, it was measured that nucleophilic addition made use of UV at a wide pH 1.0${\sim}$13.0 range in 30% dioxane-$H_2O$ solution, 25$^{\circ}C$. On the basis of general base catalysis, substitutent effect, confirmation of nucleophilic addition products, it was measured the reaction rate of furfurylidene acetophenone derivatives for the pH change. It may be concluded that a part was unrelated to pH and another part was in proportion to concentration of hydroxide ion: Above pH 10.0. sulfide anion adds to the double bond (Michael type addition), a part having no concern with pH, addition reaction to double bond is initiated by addition of neutral thiourea molecule. From the result of measurement the reaction rate, nucleophilic addition of furfurylidene acetophenone derivatives confirmed to the irreversible first order. Through measurement the substituent effect. It found that reaction rate was accelerated by electron attracting group. On the basis of these findings, nucleophilic addition of thiourea for the furfurylidene acetophenone derivative was proposed a fitting mechanisms.

Synthesis, Crystal Structure and Density Functional Calculations on 1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline

  • Zhao, Pu Su;Li, Yu Feng;Guo, Huan Mei;Jian, Fang Fang;Wang, Xian
    • Bulletin of the Korean Chemical Society
    • /
    • v.28 no.9
    • /
    • pp.1539-1544
    • /
    • 2007
  • 1-Phenyl-3-p-fluorophenyl-5-p-chlorophenyl-2-pyrazoline has been synthesized and characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. Density functional calculations show that B3LYP/6-311G** method can reproduce the structural parameters. The electronic absorption spectra have been predicted based on the optimized structure by using 6-311G** and 6-311++G** basis sets and compared with the experimental values. The results indicate that TD-DFT method can only predict the electronic absorption spectra of the system studied here approximately. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between ,C0p,m,S0m,H0m and temperature.

A Study on Uniform Satisfaction and Professional Self-Image of Nurses (간호사의 유니폼에 대한 만족도와 전문직 자기이미지에 관한 연구)

  • Joung, Ji-Sook;Chi, Sung-Ai
    • Journal of Korean Academy of Nursing Administration
    • /
    • v.7 no.3
    • /
    • pp.455-472
    • /
    • 2001
  • The purpose of this study was to serve as a basis for mapping out successful strategies to build the professional self-image of nurses through uniform, by examining their satisfaction with uniform and professional self-image by general characteristics, and identifying the correlational relationship between the two factors. The subjects in this study were 205 nurses who served in general departments of two university hospitals in Seoul. The departments where special uniform was required, including ICU, RR, OR and CSR, were excluded. The data were collected from September 15 through 22, 2000. For measurement of uniform satisfaction level, a uniform satisfaction scale was prepared by myself, and Arthur(1990)'s PSCNI translated and modified by Song Kyong Ae and Rho Chun Hee(1996) was employed. The Cronbach a of the uniform satisfaction scale and PSCNI was 0.90 and 0.86 respectively. The collected data were analyzed by SAS, and real number, percentage, average and standard deviation were calculated. Besides, t-test, one-way ANOVA, Pearson's r procedures were utilized, and Scheffe test was conducted as a posttest. The findings of this study were as below: 1. The uniform satisfaction of the nurses investigated was scored 2.52 on the basis of 4 points, which was on the medium level. By subarea, symbolicity satisfaction was 2.48, and aesthetic satisfaction was 2.60. The functionability satisfaction was 2.44. So the esthetic satisfaction was greatest. 2. Among general characteristics of the subjects, two factors made a significant difference to their uniform satisfaction : age(F=4.05, P=.0189), and total career(F=4.25, P=.0061). 3. Their professional self-image got 2.75 on the basis of 4 points, which was on upper middle level. The subarea score was 2.79 for professional work, 2.52 for satisfaction and 2.97 for communication. The communication area was rated highest, and the satisfaction area was scored lowest. 4. Among the general characteristics of the subjects, professional self-image was different according to five factors : age(F=17.83, P=.001), marital status(T=5.18, P=.0000), educational background(F=8.72, P=.0002), position(T=-5.29, P=.0000) and total career(F=15.23, p=.0001). Better professional self-image was possessed by the older group than the younger one, by the married group than the singles, by the better-educated group than the less-educated, by the nurses in position equal to or higher than charge nurse, or by the higher-career group. 5. The correlational relationship of uniform satisfaction to professional self-image was statistically significant, yet very weak(r=.1978, p=.0045). The satisfaction area of professional self-image was correlated to every uniform satisfaction area, including symbolicity(4=.4393, p=.0001), aesthetics(r=.2471, p=.0004), functionability(r=.3094, p=.0001) and total satisfaction(r=.4050, p=.0001). Therefore, the uniform satisfaction gave an impact on the satisfaction area of professional self-image of the nurses, and there was a significant correlational relationship between uniform symbolicity area and total professional self-image(r=.2416, p=.0005).

  • PDF

Bayesian curve-fitting with radial basis functions under functional measurement error model

  • Hwang, Jinseub;Kim, Dal Ho
    • Journal of the Korean Data and Information Science Society
    • /
    • v.26 no.3
    • /
    • pp.749-754
    • /
    • 2015
  • This article presents Bayesian approach to regression splines with knots on a grid of equally spaced sample quantiles of the independent variables under functional measurement error model.We consider small area model by using penalized splines of non-linear pattern. Specifically, in a basis functions of the regression spline, we use radial basis functions. To fit the model and estimate parameters we suggest a hierarchical Bayesian framework using Markov Chain Monte Carlo methodology. Furthermore, we illustrate the method in an application data. We check the convergence by a potential scale reduction factor and we use the posterior predictive p-value and the mean logarithmic conditional predictive ordinate to compar models.

Comparative studies of density functionals in modelling hydrogen bonding energetics of acrylamide dimers

  • Lin, Yi-De;Wang, Yi-Siang;Chao, Sheng D.
    • Coupled systems mechanics
    • /
    • v.6 no.3
    • /
    • pp.369-376
    • /
    • 2017
  • Intermolecular interaction energies and conformer geometries of the hydrogen bonded acrylamide dimers have been studied by using the second-order Møller-Plesset (MP2) perturbation theory and the density functional theory (DFT) with 17 density functionals. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) have been used to study the basis set effects. The DFT calculated interaction energies are compared to the reference energy data calculated by the MP2 method and the coupled cluster method at the complete basis set (CCSD(T)/CBS) limit in order to determine the relative performance of the studied density functionals. Overall, dispersion-energy-corrected density functionals outperform uncorrected ones. The ${\omega}B97XD$ density functional is particularly effective in terms of both accuracy and computational cost in estimating the reference energy values using small basis sets and is highly recommended for similar calculations for larger systems.

A Study on the Improvement of Wavelet-Based Best-Basis Algorithm for Image Compression (영상압축을 위한 웨이브릿 기반 Best-Basis 알고리즘의 개선에 관한 연구)

  • 안종구;추형석;박제선
    • The Transactions of the Korean Institute of Electrical Engineers D
    • /
    • v.52 no.10
    • /
    • pp.591-597
    • /
    • 2003
  • In this paper, a best-basis selection algorithm that improves the performance of the coding gains and the computational complexity is proposed. The proposed algorithm limits the computational complexity according to the resolved threshold value and decomposes the parent subbands by using the top-down tree search and the relative energy between the parent subbands and the child subbands. For the experiments of the proposed algorithm, the bit-rates, the peak signal-to-noise ratio (PSNR), and the reconstructed images are presented by using the Quad-tree coder. The result of the proposed algorithm is compared to that of DWT algorithm using the Quad-tree coder for a set of standard test images. In addition, the result of the proposed algorithm is compared to that of JPEG-2000 algorithm and that of S+P algorithm.

Comparative study of postoperative stability between conventional orthognathic surgery and a surgery-first orthognathic approach after bilateral sagittal split ramus osteotomy for skeletal class III correction

  • Mah, Deuk-Hyun;Kim, Su-Gwan;Oh, Ji-Su;You, Jae-Seek;Jung, Seo-Yun;Kim, Won-Gi;Yu, Kyung-Hwan
    • Journal of the Korean Association of Oral and Maxillofacial Surgeons
    • /
    • v.43 no.1
    • /
    • pp.23-28
    • /
    • 2017
  • Objectives: The purpose of this study is to compare the postoperative stability of conventional orthognathic surgery to a surgery-first orthognathic approach after bilateral sagittal split ramus osteotomy (BSSRO). Materials and Methods: The study included 20 patients who underwent BSSRO for skeletal class III conventional orthognathic surgery and 20 patients who underwent a surgery-first orthognathic approach. Serial lateral cephalograms were analyzed to identify skeletal changes before surgery (T0), immediately after surgery (T1), and after surgery (T2, after 1 year or at debonding). Results: The amount of relapse of the mandible in the conventional orthognathic surgery group from T1 to T2 was $2.23{\pm}0.92mm$ (P<0.01) forward movement and $-0.87{\pm}0.57mm$ (non-significant, NS) upward movement on the basis of point B and $2.54{\pm}1.37mm$ (P<0.01) forward movement and $-1.18{\pm}0.79mm$ (NS) upward movement on the basis of the pogonion (Pog) point. The relapse amount of the mandible in the surgery-first orthognathic approach group from T1 to T2 was $3.49{\pm}1.71mm$ (P<0.01) forward movement and $-1.78{\pm}0.81mm$ (P<0.01) upward movement on the basis of the point B and $4.11{\pm}1.93mm$ (P<0.01) forward movement and $-2.40{\pm}0.98mm$ (P<0.01) upward movement on the basis of the Pog. Conclusion: The greater horizontal and vertical relapse may appear because of counter-clockwise rotation of the mandible in surgery-first orthognathic approach. Therefore, careful planning and skeletal stability should be considered in orthognathic surgery.