Anti-babesial compounds from Curcuma xanthorrhiza

Anti-babesial ingredients, (12R)- and (12S)-12,13-dihydro-12,13-dihydroxyxanthorrhizols, were isolated from Curcuma xanthorrhiza. The structures were established by the extensive NMR techniques. The assignments of (1)H NMR data of (12R)-12,13-dihydro-12,13-dihydroxyxanthorrhizol was revised, and (12S)-12,13-dihydro-12,13-dihydroxyxanthorrhizol was isolated as a pure form for the first time. The IC(50) of the active compounds were compared with that of commercial drug, diminazene aceturate (Ganaseg). IC(50) values of Ganaseg, (12R)-, and (12S)-12,13-dihydro-12,13-dihydroxyxanthorrhizols were 0.6 microg mL(-1), 8.3 microg mL(-1) and 11.6 microg mL(-1), respectively.     

Geochemical association of137Cs and239,240Pu in the oligotrophic and mesotrophic lake sediments

Geochemical association of¹³⁷Cs and^239,240Pu in the surface sediments from two oligotrophic and mesotrophic lakes in Japan was studied by sequential chemical extractions. The fractions separated were exchangeable and bound to carbonate, bound to oxides, bound to organic mattersulfides, and residual. The¹³⁷Cs and^239,240Pu were mainly associated with the organic matter-sulfides and residual fractions but exhibited the different vertical profiles at both lakes. The differences in association patterns between the lakes may be controlled by transport of these nuclides by organic settling particles to the bottom sediments and decomposition of the organics in the sediments.     

Classical Skew Orthogonal Polynomials and Random Matrices

Skew orthogonal polynomials arise in the calculation of the n-point distribution function for the eigenvalues of ensembles of random matrices with orthogonal or symplectic symmetry. In particular, the distribution functions are completely determined by a certain sum involving the skew orthogonal polynomials. In the case that the eigenvalue probability density function involves a classical weight function, explicit formulas for the skew orthogonal polynomials are given in terms of related orthogonal polynomials, and the structure is used to give a closed-form expression for the sum. This theory treates all classical cases on an equal footing, giving formulas applicable at once to the Hermite, Laguerre, and Jacobi cases.     

Electron correlation and structure dependencies of the second hyperpolarizability of ethylene

We investigated an interesting behavior in electron correlation and structure dependencies of the second hyperpolarizability (γ) of the ethylene model. The γ values of the ethylene model with plain and twisted structures were examined using various ab initio MO methods. γ was found to be largely changed depending on the rotation angle of the CH₂ group in ethylene. The rotation‐angle dependence of γ is remarkably different among Hartree–Fock and higher‐order electron‐correlation results. By applying hyperpolarizability density analysis, it was found that there are negative and positive contributions to γ and that, especially, σ electrons play an important role to determine the rotation‐angle dependence of γ at high‐order electron correlation levels. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 177–183, 1999     

Numerical coupled Liouville approach: Application to second hyperpolarizability of molecular aggregate

In our previous study [Int. J. Quant. Chem., to appear], we have developed a novel numerical calculation scheme for a dynamics of quantum network for linear molecular aggregates under intense time‐dependent electric fields. In this approach, each molecule is assumed to be an electric dipole arranged linearly with an angle from the longitudinal axis, and the molecular interactions are taken into account by adding the radiations from these dipoles to the external electric fields. The effects of the radiations from all the dipoles involve the intermolecular distance, the speed of light, retarded polarization, and its first‐ and second‐order time derivatives at the position of each dipole. The quantum dynamics is performed by solving coupled Liouville equations composed of the Liouville equation for each dipole. In the present study, we develop a calculation approach of nonperturbative second hyperpolarizability γ in our novel approach and examine the γ of dimer models composed of two‐state molecules under the one‐photon near resonant intense laser fields. Similar phase transition‐like behavior in the field‐intensity dependence of the γ is observed. We also investigate the second hyperpolarizability spectra in the three‐photon resonant region for dimers composed of three‐state molecules, which mimic the electronic states of allyl cation. Contrary to the one‐photon resonant case, phase transition‐like behavior is not observed in the intensity dependence of γ in the three‐photon resonant region. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 295–306, 1999     

Path integral formulation for many-electron system

The Feynman path integral method is applied to the many-electron problem of quantum chemistry. We begin with constructing new closure relations in terms of the linear combination of atomic orbital (LCAO) coefficients and investigate the transition amplitude and the partition function of the system in question; then a “classical path of electrons,” which is described by the time-dependent Hartree-Fock-Roothaan equation, is obtained by minimizing the action integral of the system with respect to the “electron coordinate.” The next order approximation is obtained by evaluating the deviation from this classical path, which is approximately written by a Gaussian integral. The result is expected to be the random-phase approximation. © 1996 John Wiley & Sons, Inc.     

Detector area expansion at iNSE neutron spin echo spectrometer

Expansion of a detection area is an effective method to increase the measurement efficiency of a neutron spin echo (NSE) spectrometer as well as other spectrometers. For this purpose, we installed a new π/2 spin flipper and Fresnel coil of iNSE spectrometer at JRR-3, Tokai, Japan, for wide-area data acquisition. In this study, we propose a data reduction method to correct the phase inhomogeneity due to the path difference of neutrons on the large detection area. This method can convert many NSE signals at small areas to one NSE signal at a large area with taking the phase offset due to the phase inhomogeneity into account. The measurement efficiency increased by approximately one order of magnitude as a result of the detection area expansion.