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101.
The high-resolution absorption spectra of several infrared bands of NH(2)Cl molecule have been observed and analyzed. Rotational lines of amino wagging and scissoring fundamental bands are split by about 0.2 cm(-1) through the amino inversion motion. The shape of the inversion potential and the barrier height are considered by comparing the results of the experimental observations and an ab initio MO calculation. The amino twisting band of amine molecule has been observed for the first time in the gas phase. The intensity of the transition seems to be induced through a Coriolis interaction with the intense amino wagging band. Copyright 2000 Academic Press. 相似文献
102.
Ab initio materials design for transparent-conducting-oxide-based new-functional materials 总被引:1,自引:0,他引:1
H. Katayama-Yoshida K. Sato H. Kizaki H. Funashima I. Hamada T. Fukushima V.A. Dinh M. Toyoda 《Applied Physics A: Materials Science & Processing》2007,89(1):19-27
Based upon ab initio electronic structure calculations for delafossite CuAlO2 and ZnO, we report on the design of new-functional materials for transparent conducting oxides (TCO), such as (i) low-resistive
p-type ZnO and CuAlO2 by co-doping, (ii) high-efficiency thermoelectric power in CuAlO2 (ZT>3) by p-type doping, (iii) half-metallic ferromagnetism in transition-metal-impurity doped CuAlO2 and ZnO-based diluted magnetic semiconductors, and (iv) CaO, MgO, SrO and BaO based DMS without transition metal impurities.
We also discuss the implementation of the self-interaction correction to our materials design method.
PACS 61.72.Bb; 61.72.Jj; 71.15.Mb; 72.15.Jf; 82.75.-d 相似文献
103.
Osamu Sugino Ikutaro Hamada Minoru Otani Yoshitada Morikawa Tamio Ikeshoji Yasuharu Okamoto 《Surface science》2007,601(22):5237-5240
First-principles molecular dynamics simulations have been carried out for water in contact with Pt(1 1 1) surface. To apply negative bias potential to the water/Pt interface, excess electrons were added to our slab model using the recently developed computational scheme called “effective screening medium (ESM)”. Water molecules located away from the surface reoriented themselves to screen the electric field, but they responded differently near the surface. Water molecules nearest to the surface, forming a distinct layered structure with the hydrogen atom directed to the surface, increased the density with increasing field. On these bases, we discuss microscopic aspects of the electric double layer. 相似文献
104.
Kuniharu Fujii Satoshi Kera Mika Oiwa Koji K. Okudaira Kazuyuki Sakamoto Nobuo Ueno 《Surface science》2007,601(18):3765-3768
We have investigated the relation between the intramolecular vibrational modes of pentacene and the charge redistribution at the pentacene-graphite interface by using high-resolution electron-energy-loss-spectroscopy. The three main vibrational peaks shift to lower energies as the pentacene film thickness decreases. In order to discuss this energy shift, we have calculated the vibrational energies of a free pentacene molecule by changing its charge state. We have also calculated the vibrational energies of a pentacene molecule adsorbed on a graphite sheet by changing the pentacene-graphite distance. Taking the experimental and calculation results into account, we conclude that the observed energy shifts result from an intramolecular charge redistribution. The present results indicate that the effect of an intramolecular charge redistribution is essential to discuss the origin of an energy shift observed in a vibrational study of an organic molecule/substrate interface. 相似文献
105.
Hirokazu Sato Shusaku Hamada Roberto M. Sertkawa Tatsuya Nishimura Takashi Usui Hideo Sekino 《高压研究》2013,33(1-6):403-413
Abstract Continuous flames have been observed in Supercritical water oxidation (scWO) of isopropyl alcohol (IPA), using a vertical continuous reactor with sapphire windows and a mixing nozzle. Two types of continuous flame were confirmed: the one was long pale blue colored and the other was red short cone shaped, changing blue to red at around air ratio 2.0. The flame was strongly influenced by IPA concentration, air ratio and design of the mixing nozzle. Results for decomposition of PA are presented for IPA concentrations ranging from 600 up to 28260 ppm as TOC and initial reactor temperatures, were mostly around 490°C, at 25 MPa. Decomposition rate at steady state was over 99.9%. Experimentally measured CO2 and O2 concentrations at the flue gas were in good agreement with theoretically calculated values. Even for low air ratio as 1.1, high decomposition rate without CO, NO, NO2 was achieved. 相似文献
106.
107.
Mika Tiainen Hannu Maaheimo Pasi Soininen Reino Laatikainen 《Magnetic resonance in chemistry : MRC》2010,48(2):117-122
The one‐ and two‐bond 13C isotope shifts, typically ?1.5 to ?2.5 ppb and ?0.7 ppb respectively, in non‐cyclic aliphatic systems and up to ?4.4 ppb and ?1.0 ppb in glucose cause effects that need to be taken into account in the adaptive NMR spectral library‐based quantification of the isotopomer mixtures. In this work, NMR spectral analyses of some 13C‐labelled amino acids, D ‐glucose and other small compounds were performed in order to obtain rules for prediction of the 13C isotope effects on 1H chemical shifts. It is proposed that using the additivity rules, the isotope effects can be predicted with a sufficient accuracy for amino acid isotopomer applications. For glucose the effects were found strongly non‐additive. The complete spectral analysis of fully 13C‐labelled D ‐glucose made it also possible to assign the exocyclic proton signals of the glucose. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
108.
Laser induced breakdown spectrometry (LIBS) combined with laser induced fluorescence spectrometry (LIFS) has been applied for detection of trace-level phosphorus in steel. The plasma induced by irradiation of Nd:YAG laser pulse for ablation was illuminated by the 3rd harmonic of Ti:Sapphire laser tuned to one of the resonant lines for phosphorus in the wavelength region of 253–256 nm. An excitation line for phosphorus was selected to give the highest signal-to-noise ratio. Fluorescence signals, P213.62 and P214.91 nm, were observed with high selectivity at the contents as low as several tens µg g− 1. Fluorescence intensities were in a good linear correlation with the contents. Fluorescence intensity ratio of a collisionally assisted line (213.62 nm) to a direct transition line (214.91 nm) was discussed in terms of the analytical conditions and experimental results were compared with a calculation based on rate equations. Since the fluorescence signal light in the wavelength range longer than 200 nm can be transmitted relatively easily, even through fiber optics of moderate length, LIBS/LIFS would be a versatile technique in on-site applications for the monitoring of phosphorus contents in steel. 相似文献
109.
Chizuko Kabuto Yutaka Higuchi Tomohiro Niimi Fumio Hamada Nobuhiko Iki Naoya Morohashi Sotaro Miyano 《Journal of inclusion phenomena and macrocyclic chemistry》2002,42(1-2):89-98
X-Ray crystal structures of the mono-, di-, and tri(p-tert-butyl)-substituted thiacalix[4]arenes (TC4As; 1, 2, and 3, respectively) have beendetermined. TC4As 1–3 adopt a cone conformation and form dimeric self-inclusion units in such a manner that phenol moieties are inserted into the cavity of each molecule. In all the crystal structures of 1–3, lateralface-to-face interactions exist between the phenol rings that do not bear a tert-butyl substituent, and seemingly, this molecular assembly stabilizes the formation of self-inclusion. TC4As 1 and 2 adopt a cone conformation with C2 symmetry, leading to the formation of rim-to-rim intermolecular hydrogenbonds so as to link the dimeric units up and down. On the other hand, 3 adopts a regular cone conformation with C4 symmetry to form cyclic hydrogen bonds withinthe rim part of TC4A. 相似文献
110.
Mikaël Pichot 《Israel Journal of Mathematics》2008,167(1):63-90
Harmonic analysis is applied in a quasi-periodic context to get rigidity results in orbit equivalence theory.
This paper has been written while the author was visiting the University of Tokyo under a JSPS Fellowship for European researchers. 相似文献