月別: 2016年9月

[Advanced Published online Journal of Computer Chemistry, Japan, by J-STAGE]
<Title:> ミュオニウム化学反応の新展開
<Author(s):> 高柳　敏幸, 吉田　崇彦
<Corresponding author E-Mill:> tako(at)mail.saitama-u.ac.jp
<Abstract:> 正または負電荷を有するミューオン粒子を用いて，ミュオニウム(0.114 amu) およびミュオニックヘリウム(4.11 amu)と呼ばれる水素原子の同位体をつくりだすことができる．これを利用することによって，H/D/Tを超えた質量比の同位体効果を観測することができ る．ミュオニウムはその小さな質量のため，化学反応系の水素原子がミュオニウムに置換されると，ゼロ点振動エネルギーやトンネル効果による大きな 量子効果を示す．また，反応経路そのものが変化する例や，遷移状態が安定化する特異な現象も存在する．
<Keywords:> Muon, Muonium, Muonic helium, Isotope effect, Nuclear quantum effect, Vibrational bonding
<URL:> https://www.jstage.jst.go.jp/article/jccj/advpub/0/advpub_2016-0006/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan -International Edition Vol.2, -, by J-STAGE]
<Title:> Development of a Software to Analyze the Dispersion State of Particles on a Flat Substrate
<Author(s):> Kayato OOYA, Hidenobu SHIROISHI, Yuya HARADA
<Corresponding author E-Mill:> h-shiroishi(at)tokyo-ct.ac.jp
<Abstract:> A program called “Roughness Analyzer,” has been developed with Visual Basic Language, and it can analyze the dispersion state of particles on a flat substrate from a three dimensional profile obtained by surface roughness meters. This software enables us to separate secondary particles agglomerated on the substrate to calculate the area, the volume and the average height of each secondary particle. Further, the surface of the substrate can be divided into any number from the center of the substrate in a radial direction and an angular direction, and then it is possible to calculate the area, the volume and the area occupied by the particles in each section. In addition, this software has functions such as the correction of only the shape of the substrate by a spline interpolation method and the conversion of any range on the substrate surface to DXF format.
<Keywords:> Roughness Analyzer, Dispersion state, Secondary particles, Cluster analysis, Height data
<URL:> https://www.jstage.jst.go.jp/article/jccjie/2/0/2_2016-0009/_article

[Published online Journal of Computer Chemistry, Japan -International Edition Vol.2, -, by J-STAGE]
<Title:> A Program for Single-center Expansion in Laguerre-type Orbitals for the Hydrogen Molecular Ion
<Author(s):> Yasuyo HATANO, Shigeyoshi YAMAMOTO
<Corresponding author E-Mill:> hatano(at)sist.chukyo-u.ac.jp
<Abstract:> A Fortran program is given for calculating wave functions of the molecular hydrogen ion, expanded in terms of single-center Laguerre-type orbitals. Using this program, the radial quantum number has been extended to 203, and accuracy has been attained in energy of the order of 10^-6 a.u. The electron-nucleus Coulomb integrals are evaluated numerically by applying Gaussian quadratures.
<Keywords:> Associated Laguerre polynomials, Gaussian quadratures, Hydrogen molecular ion, Complete orthonormal basis set, Single-center expansion
<URL:> https://www.jstage.jst.go.jp/article/jccjie/2/0/2_2016-0003/_article

[Published online Journal of Computer Chemistry, Japan -International Edition Vol.2, -, by J-STAGE]
<Title:> Photographic Detection of Scattering Light of Suspended Solids in the Sea
<Author(s):> Umpei NAGASHIMA, Junko KAMBE, Toru YAGI, Tomoo AOYAMA
<Corresponding author E-Mill:> aoyama.tomoo3(at)gmail.com
<Abstract:> An imaging tool is proposed to research marine environment in science teaching. It is for usage of digital cameras in housing underwater. Analyzed format is JPEG, in which RGB intensity is digitized in 8 bits. The intensity relates wavelength dependence in the bandwidth of RGB. We extract information from the dependence, and investigate absorption, scattering, and reflection in the water. Ratio index for wavelength dependence is discussed, which is easy for students to understand. Next, using the idea of the index, Ratio-RGB image is defined and discussed. The image is introduced for visualizing suspended solids in the sea. The environment in the sea is displayed using the Ratio-RGB images. Turbulence of scattering light layers, distribution of fishes, and small marine biology are detected clearly. The approach enables understanding of conditions in the sea visually.
<Keywords:> Science teaching, Sea contamination, Suspended solid, Underwater camera, Scattering
<URL:> https://www.jstage.jst.go.jp/article/jccjie/2/0/2_2015-0054/_article