投稿者: 博佐藤

[Published online Journal of Computer Chemistry, Japan Vol.15, 1-6, by J-STAGE]
<Title:> Calculation of Potential Energy Concerning “H + Cl₂ → HCl + Cl” and Production of CG Movie for Learner to Acquire Its Image with Structures of Reactants and Reaction Profile
<Author(s):> Akira IKUO, Yosuke KOJIMA, Yusuke YOSHINAGA, Haruo OGAWA
<Corresponding author E-Mill:> ikuo(at)u-gakugei.ac.jp
<Abstract:> Geometries and potential energies for reactants of “H-Cl-Cl” around the transition state in the reaction of H + Cl₂ → HCl + Cl were calculated. The reactant on the transition state was formed at incident angle of 180°. This reactant was supported by the method of the intrinsic reaction coordinate (IRC). We produced a movie, which displays CGs of potential energy surfaces in 2-D and 3-D for reactants on the way of the reaction. The reaction profile with potential energy and structures of the reactants are also displayed. The profile was synchronized with the structures. The CG movie was tried, and it was improved through the application to student’s learning on the Web. It was effective for students to acquire images of the reaction from the standpoint of its potential energy and molecular structure.
<Keywords:> Potential energy surface, HCl formation, Incident angle, Visualization, CG movie
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/1/15_2015-0005/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.15, 7-12, by J-STAGE]
<Title:> 3Dプリンタ用ファイル作成のためのWinmostar機能の付加
<Author(s):> 吉村　忠与志, 千田　範夫
<Corresponding author E-Mill:> tadayosi(at)fukui-nct.ac.jp
<Abstract:> 3Dプリンタで分子モデルを作成するためにSTLファイルを創出できるCADを探したが見つけることができなかったので，分子モデリングソフトで分子デー タ(原子の位置x,y,zデータ)を作成し，それをSTLファイルに変換できるOpenSCAD言語でプログラミングすることで分子モデルの3D プリンタ用ファイルを作成してきた．その一連の作業を分子モデリングソフトWinmostar (V6.003)で実現したことを報告する．これによって，OpenSCAD言語を理解することなく，分子モデルの3Dプリンタ用ファイルを作成すること ができる．
<Keywords:> Creating of STL file, Winmostar (V6.003), OpenSCAD, 3D molecular modeling
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/1/15_2015-0074/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.15, A7-A12, by J-STAGE]
<Title:> 電子を描く(5) — 3d_zx軌道, 3d_yz軌 道, 3d_x2–y2軌 道, 3d_xy軌道
<Author(s):> 時田　澄男
<Corresponding author E-Mill:> tokita(at)apc.saitama-u.ac.jp
<Abstract:> 水素原子の波動方程式を解くと，無数の原子軌道が導出される．磁気量子数が0でない軌道は複素関数で表される．複素関数の軌道を組み合わせて実関数に変換 する手続きを，3d軌道を例にとって説明した．これらの軌道を，ガラスブロック内に実3次元で彫刻し，変換の過程でZ軸を含む平面節面がどのよう に増加するかを調べた．
<Keywords:> Electron, Visualization, Hydrogen atom, Atomic orbital, Imaginary wave function, Real wave function, 3dzxorbital, 3dyzorbital, 3dx2-y2orbital, 3dxyorbital, Planar node containing z axis, Isosurface, Real 3-dimensional representation of an electron
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/1/15_2016-0002/_article/-char/ja/

[Advanced Published online Journal of Computer Chemistry, Japan, by J-STAGE]
<Title:> Calculation of Potential Energy Concerning “H + Cl₂ → HCl + Cl” and Production of CG Movie for Learner to Acquire Its Image with Structures of Reactants and Reaction Profile
<Author(s):> Akira IKUO, Yosuke KOJIMA, Yusuke YOSHINAGA, Haruo OGAWA
<Corresponding author E-Mill:> ikuo(at)u-gakugei.ac.jp
<Abstract:> Geometries and potential energies for reactants of “H-Cl-Cl” around the transition state in the reaction of H + Cl₂ → HCl + Cl were calculated. The reactant on the transition state was formed at incident angle of 180°. This reactant was supported by the method of the intrinsic reaction coordinate (IRC). We produced a movie, which displays CGs of potential energy surfaces in 2-D and 3-D for reactants on the way of the reaction. The reaction profile with potential energy and structures of the reactants are also displayed. The profile was synchronized with the structures. The CG movie was tried, and it was improved through the application to student’s learning on the Web. It was effective for students to acquire images of the reaction from the standpoint of its potential energy and molecular structure.
<Keywords:> Potential energy surface, HCl formation, Incident angle, Visualization, CG movie
<URL:> https://www.jstage.jst.go.jp/article/jccj/advpub/0/advpub_2015-0005/_article/-char/ja/

[Advanced Published online Journal of Computer Chemistry, Japan, by J-STAGE]
<Title:> 3Dプリンタ用ファイル作成のためのWinmostar機能の付加
<Author(s):> 吉村　忠与志, 千田　範夫
<Corresponding author E-Mill:> tadayosi(at)fukui-nct.ac.jp
<Abstract:> 3Dプリンタで分子モデルを作成するためにSTLファイルを創出できるCADを探したが見つけることができなかったので，分子モデリングソフトで分子デー タ(原子の位置x,y,zデータ)を作成し，それをSTLファイルに変換できるOpenSCAD言語でプログラミングすることで分子モデルの3D プリンタ用ファイルを作成してきた．その一連の作業を分子モデリングソフトWinmostar (V6.003)で実現したことを報告する．これによって，OpenSCAD言語を理解することなく，分子モデルの3Dプリンタ用ファイルを作成すること ができる．
<Keywords:> Creating of STL file, Winmostar (V6.003), OpenSCAD, 3D molecular modeling
<URL:> https://www.jstage.jst.go.jp/article/jccj/advpub/0/advpub_2015-0074/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.14, 213-214, by J-STAGE]
<Title:> 2 アザスピロ環化合物における閉環反応の理論的研究
<Author(s):> 寺前　裕之, 須田　岬, 湯川　満, 林　浩輔, 高山　淳, 坂本　武史
<Corresponding author E-Mill:> teramae(at)gmail.com
<Abstract:> The geometric structures of the phenoxenium cation which is a cation intermediate of 2-azaspiro ring compounds (2-azaspiro[4.5]decane) from N-methoxy-N-prenylbenzamide are studied by means of the Hamiltonian algorithm with ab intio molecular orbital calculations at HF/3-21G level. The geometries are further refined with MP2/6-311G** level. We tried four substituted compounds with the methyl group. Among them only one compound with two methyl groups gives a ring-closure intermediate, which agrees well with the experimental results.
<Keywords:> Hamiltonian algorithm, Phenoxenium cation, 2-azaspiro[4.5]decane, Optimized structure, Substituent effect
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0060/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.14, 215-216, by J-STAGE]
<Title:> Ru(0)触媒による共役ジエンとスチレンのクロスカップリング反応における置換基効果の理論的解明
<Author(s):> 出口　光, 大槻　恒太, 中村　沙季, 平野　雅文, 川内　進
<Corresponding author E-Mill:> skawauch(at)polymer.titech.ac.jp
<Abstract:> Mechanistic studies for linear cross-dimerization between 2,3-dimethylbuta-1,3-diene and para-substituted styrenes by a Ru(0) complex, Ru(η⁶-naphthalene) (η⁴ 1,5-COD), were performed computationally. The COD ligand is actually not a simple spectator ligand, it engages to assist the hydrogen migration steps. The computational studies verified the oxidative coupling step to govern the overall reaction as a rate-determining step. The reaction rate was found to be correlated well with the electronegativity of styrenes.
<Keywords:> oxidative coupling, cross-dimerization, Ru(0) complex, DFT calculations
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0065/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.14, 211-212, by J-STAGE]
<Title:> 全原子モデルを用いた4-n-alkyl-4′-cyanobiphenyl (nCB)の分子動力学シミュレーション
<Author(s):> 高橋　祐貴, 石川　良, 川内　進
<Corresponding author E-Mill:> skawauch(at)polymer.titech.ac.jp
<Abstract:> Molecular dynamics simulation of 4-n-alkyl-4′-cyanobiphenyl series (nCB) using the full-atom model was carried out. We used a force field that was fitting the dihedral angle parameter and the LJ parameters of the AMBER Force Field against nCB. The dihedral angle parameter is set to reference the quantum chemical calculation, and the LJ parameters were fitted to reproduce the experimental data. By using the modified force field, experimental data such as isotropic-nematic phase transition temperature and density were reproduced.
<Keywords:> Molecular dynamics simulation, Full-atom model, Dihedral angle parameter, LJ parameter, Phase transition
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0064/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.14, 203-205, by J-STAGE]
<Title:> 実空間実時間のTDDFTによる11-cis型レチナールの光吸収スペクトルの解析
<Author(s):> 田中　志歩, 遠越　光輝, 善甫　康成
<Corresponding author E-Mill:> shiho.tanaka.2a(at)stu.hosei.ac.jp
<Abstract:> We have applied time-dependent density functional theory (TDDFT) in real-time and real-space to 11-cis retinal to investigate the optical absorption. As the exchange-correlation functional, we use the usual LDA and B88, which is the simplest GGA to describe the correct asymptotic behavior. The calculated result of B88 is closer to that of experiment, compared to that of LDA. Our results indicate that, if the functional to express the correct asymptotic form is selected, more accurate results can be obtained. In our TDDFT calculation, the peak position is confirmed by the maximum entropy method, which is applied to the spectrum analysis to find the peak related to the optical absorption effectively.
<Keywords:> Real-time and real-space, Time-dependent density functional theory, 11-cisretinal, Density functionals, Correct asymptotic behavior, Maximum Entropy Method
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0075/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.14, 206-208, by J-STAGE]
<Title:> 比較的大きな分子に対する内殻二重正孔分光
<Author(s):> 高橋　修
<Corresponding author E-Mill:> shu(at)hiroshima-u.ac.jp
<Abstract:> The ionization energies of single, double, and triple core-hole (SCH, DCH, and TCH) states were calculated for three isomers of aminophenol with the framework of density functional theory. Our calculated single core-hole ionization potentials were consistent with experiment and the previous theoretical values. Core-ionization energies via complex processes were also estimated. The difference of relaxation energy of two-site DCH (tsDCH) states can be visualized using Wagner plots. We found that the electron density of π orbitals on benzene ring are relaxed to core-vacancy sites at N,O tsDCH state.
<Keywords:> oft X-ray spectroscopy, double-core-hole state, X-ray free electron laser, DFT, Wagner plot
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0057/_article/-char/ja/