Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Volume 9 , Issue 5
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  • Tomoo AOYAMA, Toru YAGI, Junko KAMBE, Umpei NAGASHIMA, Eiko NAKAYAMA
    2010 Volume 9 Issue 5 Pages 219-230
    Published: 2010
    Released: December 30, 2010
    [Advance publication] Released: December 18, 2010
    JOURNALS FREE ACCESS
    We published a visualization to detect the Suspended Particulate Matter (SPM) in the atmosphere, our method could show the distribution of the yellow sand and the haze. In this paper, we propose a new method to expand the visualized limit to ten times. We developed a program that can read the RAW data in digital cameras via the format of Flexible Image Transport System. In the program, images are expressed by using 32 bit Floating-Point data (FP). The FP has dynamic ranges of over ten times in comparison with the traditional 8 bit data. In the wide ranges, images generated from the RAW data have hard tones, which is effective to detect the SPM. However, the images are not one that human can recognize, and moreover, they have much inclines for the brightness. The inclines are caused inevitably by photographic optics and the locations of the sun. They contain no information for the SPM distribution; therefore, they should be removed as the low frequency components of images. This is an essential difference as compared with the traditional image processing. We publish the removal techniques, and name them the 32 bit FP image processing. There are SPM in the atmosphere at any time. The density is ppb order and so the materials are invisible. However, by using the new image processing, the SPM is found and the color is also detected. Thus, the processing has remarkable abilities, which show true the shape of the yellow sand. If a band-pass filter is added to the photographic optics, heat noises in the images can be suppressed in the processing; then, we obtain wider dynamic range. On the other hand, the resulted images are monochrome. The expansion is so effective to detect and visualize the interaction of SPM and moisture. This is an innovative visualization that reaches a world invisible to humans.
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  • Junko KAMBE, Umpei NAGASHIMA, Takamitsu KOHZUMA, Eiko NAKAYAMA, Tomoo ...
    2010 Volume 9 Issue 5 Pages 231-240
    Published: 2010
    Released: December 30, 2010
    [Advance publication] Released: December 18, 2010
    JOURNALS FREE ACCESS
    Using digital photos in RAW format, we previously reported that the ratio of Blue and Red (B/R) in digital photos is useful to a marker of purity of air in day time. Namely B/R of fine sky is larger than 2.0 and ratios of green and red (G/R), and blue and green (B/R) of fine sky are larger than 1.5. Recently file sizes of photos taken by a digital camera can be reduced by JPEG format. The effect of the file size reduction on the B/R value is analyzed by changing reduction rate. No significant refraction of the file reduction effect was observed for the case of 50% reduction rate. A digital camera is included in some mobile phones. Photos taken by digital camera are usually stored in JPEG format to reduce file size. A variety of B/R values was observed in 20 photos taken by 8 different cameras on mobile phones. The standard deviation of B/R values is almost 10%. 3D scatter plots of data by G/R, B/R and B/G showed that 20 data are lying on a plane except for one point. A new marker is necessary to compare B/R values of different photos taken by different cameras.
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  • Shin-ichi NAGAOKA, Hiroyuki TERAMAE, Umpei NAGASHIMA
    2010 Volume 9 Issue 5 Pages 241-248
    Published: 2010
    Released: December 30, 2010
    [Advance publication] Released: December 18, 2010
    JOURNALS FREE ACCESS
    By using Microsoft Excel in university courses, we present some practical studies on showing the effects of ionic character in LiH and of polarization function in H2+ by drawing the three-dimensional contour plots of their molecular-orbitals. Furthermore, drawing the graph of the radical distribution function on penetration has been added to the practice reported in our previous paper [J. Comput. Chem. Jpn., 9, 177 (2010)]. The practices have a large educational impact on understanding of molecular orbitals under various restraints such as time limitation.
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  • Amih SAGAN, Umpei NAGASHIMA
    2010 Volume 9 Issue 5 Pages 249-254
    Published: 2010
    Released: December 30, 2010
    [Advance publication] Released: November 30, 2010
    JOURNALS FREE ACCESS
    Potential energy surfaces of H2, H2+ and H2- molecules calculated by MP2, B3LYP with 6-311G** basis set are compared with those calculated by Hartree-Fock (HF). H2+ has no exchange correlation, and no electron correlation. H2 has exchange correlation and electron correlation. H2- has larger exchange correlation and electron correlation than H2. In the case of H2, potential surfaces of HF and B3LYP are almost the same not only in the equilibrium region but also in the long inter-atomic distance region. However, the potential surfaces of H2+ and H2- generated by B3LYP are different from those of HFs, especially in the long inter-atomic distance region. The potential surfaces have maxima at about 3Å and are qualitatively wrong at long distances.Potential energy surfaces for H2 and H2- obtained by MP2 are qualitatively the same as HF.
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