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71.
Toshikatsu Koga Hiroshi Tatewaki Hisashi Matsuyama Yasuharu Satoh 《Theoretical chemistry accounts》1999,102(1-6):105-111
Six minimal basis sets of contracted Gaussian-type functions (GTFs) are developed for the third-row atoms K through Kr. The
smallest and largest sets for transition metal atoms are (3333/33/3) and (8433/84/8), respectively, where a slash distinguishes
the s, p, and d symmetries and single-digit figures in the parentheses denote the numbers of primitive GTFs. The two largest sets, (7433/74/7)
and (8433/84/8), surpass the (62111111/33111/311) set of Schaefer et al. in the associated total energies. Our (8433/84/8)
set is also superior to their (842111/631/411) set. The quality of the present basis sets is tested by self-consistent field
(SCF) and configuration interaction (CI) calculations on the Cu2 molecule. As the accuracy of the basis set increases, SCF calculations show a decrease in the dissociation energy and an
increase in the equilibrium internuclear distance. The same tendencies are found in the results of CI calculations with and
without a Davidson correction. All the present basis sets are freely available at the internet address: http://202.35.198.41/∼htatewak/.
Received: 17 June 1998 / Accepted: 4 August 1998 / Published online: 23 November 1998 相似文献
72.
Contracted Gaussian-type function (CGTF) basis sets are reported for valence p orbitals of the six alkali and alkaline-earth atoms Li, Be, Na, Mg, K, and Ca for molecular applications. These sets are
constructed by Roothaan–Hartree–Fock calculations for the ns → np excited states of atoms, in which both linear and nonlinear parameters of CGTFs are variationally optimized. The present
CGTF sets reproduce well the numerical Hartree–Fock ns → np excitation energies: the largest error is 0.0009 hartrees for Li. New CGTFs are tested with diatomic Li2, Na2, K2, and MH molecules, where M = Li, Be, Na, Mg, K, and Ca, by self-consistent-field (SCF) and multiconfiguration SCF calculations.
The resultant spectroscopic constants compare well with those of more elaborate calculations and are sufficiently close to
experimental values, supporting the efficiency of the present set for the valence p orbitals.
Received: 9 July 1998 / Accepted: 17 September 1998 / Published online: 1 February 1999 相似文献
73.
In this article, the concept of the hybrid numerical methods is clarified. On the basis of this concept, various hybrid numerical methods used in static and dynamic fracture mechanics are classified into five categories: (i) hybrid experimental–numerical methods, (ii) hybrid numerical–experimental methods, (iii) hybrid analytical–numerical methods, (iv) hybrid numerical–analytical methods, and (v) hybrid numerical–numerical methods. Features of each category of hybrid numerical method are presented with pertinent numerical results. 相似文献
74.
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76.
T. Aoki K. Shudo K. Sato S. Ohno H. Nishioka T. Iida M. Toramaru M. Tanaka 《Applied Surface Science》2009,256(4):1191-1195
Formation processes of titanium silicide on hydrogen-terminated H/Si(0 0 1)-2 × 1 surface are studied at the atomic scale with a scanning tunneling microscopy (STM). Square-shaped nanoislands were observed on the Ti/H/Si(0 0 1) surface after annealed at 873-1073 K. These are the epitaxial nanoislands moderately grown due to the local orientation relationship between C49-TiSi2 and Si(0 0 1), because passivation by surface hydrogen on Si(0 0 1) suppresses active and complex bond formation of Ti-Si. 相似文献
77.
Umemura Y Shinohara E Koura A Nishioka T Sasaki T 《Langmuir : the ACS journal of surfaces and colloids》2006,22(8):3870-3877
The formation of inorganic-organic hybrid films of a titania nanosheet and an amphiphilic alkylammonium cation has been investigated, and the photocatalytic decomposition of the alkylammonium cation in the film has been pursued. When a solution of the amphiphilic alkylammonium salt (octadecylammonium chloride: ODAH+ Cl-) was spread on an interface between the air and a titania nanosheet suspension, the negatively charged nanosheets were adsorbed onto the floating monolayer of ODAH+ to form a hybrid monolayer. The hybridization was confirmed by pi-A isotherm measurements, atomic force microscopy, and X-ray photoelectron spectroscopy. Multilayered films were fabricated in a layer-by-layer way by transferring the hybrid monolayers onto glass plates. Areas per ODAH+ cation in the films were estimated from the infrared (IR) spectra of the films, but these areas were smaller than those estimated from the pi-A isotherm curves. The orientation of the alkyl chain of ODAH+ in the hybrid film was determined by means of polarized IR spectroscopy. The alkyl chains were tilted 41 +/- 1 degrees and 47 +/- 1 degrees from the surface normal for the films prepared from the 8 and 20 ppm (ppm = mg dm(-3)) suspensions, respectively. Together with X-ray diffraction data of the films, the structure of the hybrid film was discussed. When the films were illuminated with a UV light, the absorption intensities due to the alkyl chain of ODAH+ decreased exponentially, indicating the photocatalytic decomposition of ODAH+ by the titania nanosheets in the films. Deviation from the exponential trend in the decomposition rate was observed in the initial period for the hybrid films prepared from the suspensions at low concentrations. Interestingly, the layered structure of the hybrid film was disturbed significantly after the ODAH+ cations were decomposed. 相似文献
78.
Tomoyuki Sasaki Masahiro Izawa Kohei Noda Emi Nishioka Nobuhiro Kawatsuki Hiroshi Ono 《Applied physics. B, Lasers and optics》2014,114(3):373-380
The formation of polarization holographic gratings with both optical anisotropy and surface relief (SR) deformation was studied for polymethylmethacrylate with azobenzene side groups. Temporal contributions of isotropic and anisotropic phase gratings were simultaneously determined by observing transitional intensity and polarization states of the diffraction beams and characterizing by means of Jones calculus. To clarify the mechanism of SR deformation, cross sections of SR were characterized based on the optical gradient force model; experimental observations were in good agreement with the theoretical expectation. We clarified that the anisotropic phase change originating in the reorientation of the azobenzene side groups was induced immediately at the beginning of the holographic recording, while the response time of the isotropic phase change originating in the molecular migration due to the optical gradient force was relatively slow. 相似文献
79.
A. Ando K. Miki R. Hasunuma Y. Nishioka 《Applied Physics A: Materials Science & Processing》2001,72(8):S223-S226
We study the dielectric degradation phenomena of ultrathin SiO2 films using conducting-AFM spectroscopy in a vacuum (1᎒-5 Pa). In successive current-voltage characteristics, a change of the carrier transport (from Fowler-Nordheim tunneling to direct tunneling) and current instability (which is due to a change in conductance of leakage path by isolated traps) are observed before 'breakdown'. As an example of a possible application of conducting-AFM spectroscopy, we investigate a change in conductivity at a 'breakdown' area. 相似文献
80.
Akinari Minegishi Akihiro Nishioka Tatsuhiro Takahashi Yuichi Masubuchi Jun-ichi Takimoto Kiyohito Koyama 《Rheologica Acta》2001,40(4):329-338
A series of polystyrene (PS) and a small amount of ultra high molecular weight (UHMW) PS blends have been prepared by using
tetrahydrofuran (THF). Matrix PS has an Mw of 423,000 (Mw/Mn= 2.36) and UHMW-PS has either an Mw of 3,220,000 (Mw/Mn= 1.05) or 15,400,000 (Mw/Mn=1.30) in the range of concentration from 0 wt% to 1.5 wt%. The influence of a small amount of UHMW on dynamic viscoelasticity
was investigated. At the frequency lower than 0.001 rad/s, the enhancement of G′ was observed by the incorporation of a small
amount of UHMW. And the degree of enhancement was in the order of Mw of UHMW and its concentration. The measurement of uniaxial elongational viscosity for the blends was performed and the effects
of UHMW on strain-hardening properties were analyzed at equal strain-rate conditions. The concentration of UHMW where the
strain-hardening becomes substantially stronger was determined. To get more insight into the cause of enhancement of strain-hardening
at a certain concentration, the damping function from step-shear stress relaxation was measured. The influence of a small
amount of UHMW on the damping function was found to be small. It was interpreted, from time- and strain-dependency points,
that the enhancement of strain-hardening by a small amount of UHMW was governed by the long relaxation time.
Received: 6 September 2000 Accepted: 11 January 2001 相似文献