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111.
Hideo Sambe 《Chemical physics》1981,59(3):315-327
A semi-empirical theory for transition metal complexes is presented. Unusual aspects of the theory are (1) employment of Xα theory, (2) adoption of theoretical exchange parameter, (3) exclusion of (n + 1)s and (n + 1)p atomic orbitals of a nd-transition metal, and (4) variation of atomic orbitals in LCAO method. Also, an improved Mulliken approximation is proposed and used to simplify the LCAO-Xα equations. 相似文献
112.
113.
Di(4-pyridyl)diazomethanes having two and four ortho chlorine groups were prepared, and the triplet carbenes generated from them were characterized by ESR and UV/vis at low temperature and time-resolved UV/vis at room temperature. An appreciable increase in the stability of triplet carbenes is achieved by introducing ortho chlorine groups. [structure: see text] 相似文献
114.
Adsorption of NO on Pt(110)-(1 x 2) and (1 x 1) surfaces has been investigated by density functional theory (DFT) method (periodic DMol(3)) with full geometry optimization and without symmetry restriction. Adsorption energies, structures, and N-O stretching vibrational frequencies of NO are studied by considering multiple possible adsorption sites and comparing with the experimental data. Adsorption is strongly dependent on both coverage and surface phase. The assignment of adsorption sites has been carried out with precise calculation of vibrational frequencies for NO on various sites. We clearly show the NO site switching on both of the surfaces as found in the experiments: at low coverages, bridge species is formed on the surface, and at high coverages, NO switches to atop sites. 相似文献
115.
Second harmonic generation circular dichroism (SHG CD) measurements are performed on the B4 phase of a bent-core molecular system. Numerical analysis of SHG CD incorporating magnetic-dipole as well as electric-dipole interaction shows that the B4 phase is in a twist-grain-boundary structure with the helical axis along the bent direction of the molecules. The result is extremely important in the sense that achiral molecules are spontaneously optically resolved, i.e., deracemization, the chiral domains of which give rise to huge chiral nonlinear optical effect. 相似文献
116.
A simple Raman probe was realized using a single flexible hollow waveguide (HW). A HW coated with a silver film, which had reasonable transmission and little optical background noise, was used as a bidirectional transmission fiber for both the excitation and collection of Raman scattered light. The HW itself generated no Raman scattering or fluorescence noise during transmission. A complex filtering system at the end of the waveguide was thus unnecessary. In addition, the measured Raman spectra showed better signal-to-noise ratios than a conventional Raman fiber probe. The HW's suitability as a Raman fiber probe was also demonstrated. 相似文献
117.
We have used a density-functional theory based on the interaction site model to predict the liquid-vapor coexistence curve of nitrogen fluid. The pressure and chemical potential were calculated from thermodynamic integrations. The different paths of thermodynamic integration provide slightly different predictions for the liquid-vapor coexistence curve. However, these critical points and coexistence curves evaluated by the theory are in qualitative agreement with the experimental data. The theoretical coexistence curves scaled to critical constants agree with the experimental data quantitatively. 相似文献
118.
Koyama E Ishida T Tokuhisa H Belaissaoui A Nagawa Y Kanesato M 《Chemical communications (Cambridge, England)》2004,(14):1626-1627
The protonation/deprotonation response of a novel bipyridine containing (phenylene-ethynylene) thiol adsorbed to a Au surface was investigated with scanning tunneling microscopy (STM), showing reversible changes in the average heights (approximately 50 spots) and the height distribution arising from protonation/deprotonation. 相似文献
119.
Abe S Fujishima T Tsubone T Fujimura R Ono H Matoba O Oda K Shimura T Kuroda K 《Optics letters》2003,28(6):420-422
The photorefractive effect in a nominally undoped 0.91Pb(Zn1/3Nb2/3)O3-0.09PbTiO3 single crystal is measured. We report what is, to our knowledge, the first observation of the photorefractive effect in Pb-based relaxor ferroelectric crystals. The crystal is grown by the flux solution method. Then it is cut into a 2 mm x 4 mm x 8 mm piece and electrically poled along the [111] direction. The coupling constant of the two-wave mixing is 17 cm(-1), and the normalized time constant under 1-W/cm(2) illumination is 12 s at a wave-length of 476 nm. The effective trap density is calculated as 5 x 10(16) cm(-3) from the Debye screening length under the assumption of Kukhtarev's band-transport model. The dominant carrier is identified to be holes from the direction of two-wave mixing energy transfer. 相似文献
120.
Zegers RG Sumihama M Ahn DS Ahn JK Akimune H Asano Y Chang WC Daté S Ejiri H Fujimura H Fujiwara M Hicks K Hotta T Imai K Ishikawa T Iwata T Kawai H Kim ZY Kino K Kohri H Kumagai N Makino S Matsumura T Matsuoka N Mibe T Miwa K Miyabe M Miyachi Y Morita M Muramatsu N Nakano T Niiyama M Nomachi M Ohashi Y Ooba T Ohkuma H Oshuev DS Rangacharyulu C Sakaguchi A Sasaki T Shagin PM Shiino Y Shimizu H Sugaya Y Toyokawa H Wakai A Wang CW Wang SC Yonehara K Yorita T Yoshimura M Yosoi M 《Physical review letters》2003,91(9):092001
Beam polarization asymmetries for the p(gamma-->,K+)Lambda and p(gamma-->,K+)Sigma(0) reactions are measured for the first time for E(gamma)=1.5-2.4 GeV and 0.6相似文献