Ab initio theoretical calculations of the electronic excitation energies of small water clusters

A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.     

Development of a two-color interferometer for observing wide range electron density profiles with a femtosecond time resolution

A two-color interferometer for preformed plasma characterization is developed. We observe the electron density distribution of preformed plasmas on a 5 μm-thick copper target irradiated with a high-intensity Ti:sapphire laser. The two-color interferometer extended the observable electron density region using a fundamental (800 nm) probe beam to cover the lower density region and a second harmonic (400 nm) probe beam to cover the higher density region, simultaneously. This characterization of the electron density distribution of preformed plasmas with femtosecond time resolution significantly contributes to the understanding of high-intensity laser–thin-foil interactions during high-energy electron, ion, and X-ray generation. PACS 52.38.-r; 52.50.Jm; 52.70.-m     

The direct molecular orbital dynamics study on the hydrogen species adsorbed on the surface of planar graphite cluster model

In order to investigate thermal behaviors of the hydrogen species, H⁺ ion and H atom, adsorbed on the surface of planar graphite, the direct molecular orbital dynamics (MO) calculations at AM1 level are applied to the hydrogen terminated planar cluster models included by the species, C₅₄H₁₈·H⁺ and C₅₄H₁₈·H, respectively. This is the first trial to describe the thermal behaviors of these species in terms of MO dynamics. Both hydrogen species form the covalent bonds with the surface carbon atoms through the sp³ hybrid orbitals which inhibit their dissociation at high temperature up to 2000 K. It was found that the reduction of band gap is introduced by the adsorption of H⁺ ion.     

Two‐dimensional Fourier transform infrared spectroscopy study of biosynthesized poly(hydroxybutyrate‐co‐hydroxyhexanoate) and poly(hydroxybutyrate‐ co‐hydroxyvalerate)

Generalized two‐dimensional (2D) Fourier transform infrared correlation spectroscopy was used to investigate the effect of the comonomer compositions on the crystallization behavior of two types of biosynthesized random copolymers, poly(hydroxybutyrate‐co‐hydroxyhexanoate) and poly(hydroxybutyrate‐co‐hydroxyvalerate). The carbonyl absorption band around 1730 cm^?1 was sensitive to the degree of crystallinity. 2D correlation analysis demonstrated that the 3‐hydroxyhexanoate units preferred to remain in the amorphous phase of the semicrystalline poly(hydroxybutyrate‐co‐hydroxyhexanoate) copolymer, resulting in decreases in the degree of crystallinity and the rate of the crystallization process. The poly(hydroxybutyrate‐co‐hydroxyvalerate) copolymer maintained a high degree of crystallinity when the 3‐hydroxyvalerate fraction was increased from 0 to 25 mol % because of isodimorphism. The crystalline and amorphous absorption bands for the carbonyl bond for this copolymer, therefore, changed simultaneously. © 2002 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 40: 649–656, 2002; DOI 10.1002/polb.10126     

Note on the computation of the maximal eigenvalue of a non-negative irreducible matrix

Summary We prove the convergence of Wielandt's method in the computation of the maximal eigenvalue and eigenvector of a non-negative irreducible matrix.     

Influence of magnetoelastic effects on lattice vibrations in the ferromagnetic invar alloy Fe0.65Ni0.35

Neutron scattering measurements have been made of phonons in a Fe₆₅Ni₃₅ crystal at several temperatures. Marked softening of the [110] acoustic shear modes and a dip in the dispersion relation are found at low temperatures. Above the magnetic ordering temperature T_c, the frequency shift is removed completely, which suggests phonon perturbation by magnetoelastic coupling.