The molecular structure of trans-azobenzene (Ph-NdN-Ph) has been determined by gas electron diffraction. Diffraction patterns were taken at 407 K and data analysis was made using the structural constraints obtained from MP2/6-31+G* calculations. Vibrational mean amplitudes and shrinkage corrections were calculated from the harmonic force constants given by a normal coordinate analysis. Vibrational mean amplitudes were refined as groups. The torsion of each phenyl ring was treated as a large amplitude vibration. The potential function for torsion was assumed to be V(φ 1 ,φ 2 ), where φ i denotes the torsional angle around each N-C bond. Quantum mechanical calculations were performed by taking account of two torsional motions to derive a probability distribution function, P(φ 1 ,φ 2 ). Because P(φ 1 ,φ 2 ) ) N exp(-V(φ 1 ,φ 2 )/kT) was found to be a good approximation at 407 K where N is a constant, it was adopted in the data analysis. The determined potential constants (V 2 and V 4 /kcal mol -1 ) and principal structure parameters (r g /Å, ∠ R /deg) with the estimated limits of error (3σ) are as follows: V 2 ) 1.7(6); V 4 ) 0.6(13); r(NdN) ) 1.260(8); r(N-C) ) 1.427(8); ) 1.399(1); ) 1.102(7); ∠NNC ) 113.6(8); (∠NCC cis -∠NCC trans )/2 ) 5.0(9), where < > means an average value and C cis and C trans denote the carbon atoms cis and trans to the NdN bond, respectively. Thus, the stable form was found to be planar with C 2h symmetry. The observed structure was compared with those of trans-azoxybenzene (Ph-N(-O)dN-Ph) and transstilbene (Ph-CHdCH-Ph). The stability of the liquid crystals with these types of molecular cores was discussed on the basis of the gas-phase structures of the model compounds of cores. Nearly the same results were obtained in the data analysis using the constraints from RHF/6-31G** ab initio calculations.

An unbiased algorithm for determining global minima of Lennard-Jones (LJ) clusters is proposed in the present study. In the algorithm, a global minimum is searched by using two operators: one modifies a cluster configuration by moving atoms to the most stable positions on the surface of a cluster and the other gives a perturbation on a cluster configuration by moving atoms near the center of mass of a cluster. The moved atoms are selected by employing contribution of the atoms to the potential energy of a cluster. It was possible to find new global minima for LJ506, LJ521, LJ536, LJ537, LJ538, and LJ541 together with putative global minima of LJ clusters of 10-561 atoms reported in the literature. This indicates that the present method is clever and efficient for cluster geometry optimization.

A heuristic and unbiased method for searching optimal geometries of clusters of nonspherical molecules was constructed from the algorithm recently proposed for Lennard-Jones atomic clusters. In the method, global minima are searched by using three operators, interior, surface, and orientation operators. The first operator gives a perturbation on a cluster configuration by moving molecules near the center of mass of a cluster, and the second one modifies a cluster configuration by moving molecules to the most stable positions on the surface of a cluster. The moved molecules are selected by employing a contribution of the molecules to the potential energy of a cluster. The third operator randomly changes the orientations of all molecules. The proposed method was applied to benzene clusters. It was possible to find new global minima for (C6H6)11, (C6H6)14, and (C6H6)15. Global minima for (C6H6)16 to (C6H6)30 are first reported in this article.

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Geometry optimization of carbon dioxide clusters (CO2)n with the size of 4 < or = n < or = 40 is performed by a heuristic and unbiased method combined with geometrical perturbations. Comparison with the global minima reported in the literature shows that the present method reproduces the global minima for clusters with n = 6, 8, 13, 19, 28, 30, and 32 and yields new global minima for (CO2)23, (CO2)25, and (CO2)35. For the other clusters under investigation, global minima are first reported in this article. Structural features of CO2 clusters and efficiency of the optimization method are discussed.

A geometry optimization method for water clusters (H(2)O)(n) was developed in the present study. The method was applied to the TIP3P and TIP4P water clusters in the range of n < or = 30, and the resulting structures were compared with the global-minimum structures in the literature (n < or = 25 for the TIP3P potential and n < or = 30 for the TIP4P potential). The method failed to reproduce the previously reported global minimum of the n = 24 TIP4P cluster. However, it was possible to find new global minima for the n = 24, 26-30 TIP3P cluster and the TIP4P clusters of 25, 28, 29, and 30 molecules.

Absolutely calibrated measurements of the neutron yield are important for the evaluation of plasma performance such as the fusion gain Q in D–D operating tokamaks. The time-resolved neutron yield is measured with 235U and 238U fission chambers and 3He proportional counters in the JT-60U tokamak. The in situ calibration was performed by moving the 252Cf neutron source toroidally through the JT-60 vacuum vessel. Detection efficiencies of three 235U and two 3He detectors were measured for 92 locations of the neutron point source in toroidal scans at two different major radii. The total detection efficiency for the torus neutron source was obtained by averaging the point efficiencies over the whole toroidal angle. The uncertainty of the resulting detection efficiency for the plasma neutrons is estimated to be ±11%.

Experiments have been carried out in JT-60U to verify the modelling of fast ion ripple transport. The ripple induced loss was estimated from the neutron decay following neutral beam pulse injection and the loss related heat load on the first wall. Comparison of the lost fraction and the hot spot positions between measurements and orbit following Monte Carlo calculations exhibited good agreement, indicating that the ripple transport governing fast ion losses is explained within the framework of existing theory. Neutral beam heating experiments in JT-60U also indicate that H modes free of ELMs are still obtainable for ripple amplitudes of up to 2.2%