A Quantum Monte Carlo Study on Mixed-Spin Chains of 1／2-1／2-1-1 and 3／2-3／2-1-1

The ground-state and thermodynamic properties of quantum mixed-spin chains of 1/2-1/2-1-1 and 3/2-3/2-1-1 are investigated by a quantum Monte Carlo simulation with the loop-cluster algorithm. For 1/2-1/2-1-1 chain, we find it hastwo phases separated by an energy-gap vanishing point in the ground-state. For 3/2-3/2-1-1 chain,the numerical results show two energy-gap vanishing points isolated by different phases in its ground-state. Our calculations indicate that all these ground state phases can be understood by means of valence-bond-solid picture, and the thermodynamic behavior at finite temperatures is continuous as a function of parameter α=J2/J1.     

A Quantum Monte Carlo Study on Mixed-Spin Chains of 1/2-1/2-1-1 and 3/2-3/2 -1-1

The ground-state and thermodynamic properties of quantum mixed-spin chains of1/2-1/2-1-1and 3/2-3/2-1-1are investigated by a quantum Monte Carlo simulation with the loop-cluster algorithm. For 1/2-1/2-1-1 chain, we find it has two phases separated by an energy-gap vanishing point in the ground-state. For 3/2-3/2-1-1 chain, the numerical results show two energy-gap vanishing points isolated by different phases in its ground-state. Our calculations indicate that all these ground state phases can be understood by means of valence-bond-solid picture, and the thermodynamic behavior at finite temperatures is continuous as a function of parameterα=J2/J1.     

Author Index,Volume 43, Numbers 1-12, 2000

Radiophysics and Quantum Electronics -     

Tables of Contents,Volume 43, Numbers 1-12, 2000

Radiophysics and Quantum Electronics -     

Hidden 467-1467-1467-1

Letn be an integer. Denote byA _n one of the following two graded vector spaces: (a) the space of all multilinear Poisson polynomials of degreen (with a grading described below), or (b) the cohomology of the space of alln-uples of complex numbersz ₁,..., z_n withz _iz_j forij. We prove that the natural action of _n on each homogeneous component ofA _n can be extented to an hidden _n+1 -action and we compute the corresponding character (the _n -character being already given by Klyaschko and Lehrer-Solomon formulas).     

Homoclinic orbits on compact hypersufaces in 293-1293-1293-1, of restricted contact type

Consider a smooth Hamiltonian system in ^2N , , the energy surface ={x/H(x)=H(0)} being compact, and 0 being a hyperbolic equilibrium. We assume, moreover, that {0} is of restricted contact type. These conditions are symplectically invariant. By a variational method, we prove the existence of an orbit homoclinic, i.e. non-constant and doubly asymptotic, to 0.     

Features of dual fluorescence of 1, 2, 3, 4- tetrahydroisoquinoline

In polar and nonpolar solvents, tetrahydroisoquinoline emits S₂ (ππ¹) → S₀ and S₁ (ππ¹) → S₀ dual fluorescence and T₁ (ππ¹) → S₀ phosphorescence on S₂ (ππ¹) ← S₀ excitation. When excited by S₁ (ππ¹) ← S₀ the molecule yields S₁ (ππ¹) → S₀ fluorescence and T₁ (ππ¹) → S₀ phosphorescence in nonpolar solvent but only fluorescence in polar solvents. Probable participation of intermediate S₁ (nπ¹), T₁(nπ¹) states in intersystem crossing and internal conversion processes and its significance in interpreting the results are discussed.     

DFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole molecules

The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Chlorophenyl)-1H-imidazole (4-ClPI) was recorded and analyzed. Density functional method has been used to compute optimized geometry, vibrational wavenumbers and NMR spectra of the 4-ClPI. Only one tautomeric form was found most stable by using B3LYP functional with the 6?C311++G(d,p) as basis sets. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution (TED) following the scaled quantum mechanical force field methodology.     

Monomers,dimers, and tetramers of 1- and 2-naphthoic acids

The absorption and emission spectra of 1- and 2-naphthoic acids and a number of their derivatives have been investigated. The S₁, T₁, and S₀ energy levels of solvent H-bonded monomers and internally H-bonded dimers are affected by the type of H-bonding, by periinteractions, by steric factors provided by substituent groups, and by solvent effects. The excimer fluorescence of 1-naphthoic acid has been detected and is the sole fluorescece of the crystal; it is attributed to a tetrameric sandwich complex of two dimers. The 1-naphthoic acid crystal also exhibits delayed excimer flurescence of a triplet-triplet annihilative type.     

FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole

The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Fluoro-phenyl)-1H-imidazole (4-FPI) were recorded and analyzed. Density functional method (B3LYP level with the 6–311G(d, p) and 6–311++G(d, p) and cc-pVQZ as basis sets) has been used to compute optimized geometry, vibrational wavenumbers of the 4-FPI. Only one tautomeric form was found most stable by using DFT/B3LYP. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution following the scaled quantum mechanical force field methodology. Potential Energy Surface scan studies has also been carried out by ab initio calculations with the same basis sets.     

Fluorescent aggregates of 1-(p-butyloxyphenyl)-4-(p-cyanophenyl)buta-1E,3E-diene: temperature sensing and photoimaging applications

The use of fluorescent solid films of a 1-(p-butyloxyphenyl)-4-(p-cyanophenyl)buta-1E, 3E-diene as an efficient temperature sensor is described. The fluorescence changes in these films are proposed to occur due to a reversible temperature-dependent variation in its monomer-aggregate ratio. Photoisomerization of the butadiene chromophore in solid films was observed to occur only at elevated temperatures (> 120^∘C), making the material also useful for reversible photochemical generation of fluorescence patterns with nondestructive readout properties.     

1，2-和1，4-萘醌248 nm激光光解的瞬态吸收光谱研究

利用纳秒级激光光解动态吸收光谱装置,研究１,２－和１,４－萘醌中性水溶液的瞻态吸收光谱,发现１,２－萘醌及,１,４－萘醌被光电离合形成的阳离子自由基在３８０ｎｍ均有最大吸收,但１,４－萘阳离子自由基在衰变过程中又形成了两种新的活性粒子,它们的最大吸收分别位于４１０和５８０ｎｍ,分析表明：４１０ｎｍ属于１,４－蔡醌脱氢自由基的吸收,而５８０ｎｍ很可能归属由于于４１０和５８０ｎｍ,分析表明：４１０ｎｍ