Showing papers in "Chemical Physics in 1998"

TL;DR: In this paper, different forms of electron binding in the mass-selected and cooled nucleobases uracil, thymine and cytosine and their water clusters were investigated and the photodetachment angle dependence of these states showed mostly p-wave detachment, which confirmed the predicted predominant s-character of the electronic wave function of dipole-bound states.

TL;DR: In this article, a velocity Verlet-based generalized Langevin equation was proposed to study the physical properties of dense neon and liquid water at constant temperatures as a function of the friction rate.

TL;DR: In this article, a combination of inelastic neutron scattering (INS), Fourier transform infrared (FTIR) and Raman spectroscopies was used to study the vibrational modes of layered double hydroxides and their calcined derivatives in the region of 60-4000 cm −1.

TL;DR: Ayotte et al. as mentioned in this paper reported the infrared spectra of the cold I − ·W and I − − W 2 clusters of the argon solvated species, I − W n ·Ar m, in the OH stretching region.

TL;DR: In this article, the conical intersections of stilbene and polyenes can be deduced from the prototype of ethylene, and their geometries are supported by photochemical evidence.

TL;DR: In this article, the ground and excited states of the green fluorescent protein (GFP) chromophore of both native and mutant proteins using the semi-empirical method INDO/S were investigated.

TL;DR: In this paper, the complexation of spiropyran-derived merocyanines having a 6-nitro group in the pyran moiety (6-NO2-BIPSs) or no nitro group and certain transition or rare-earth metal ions (Mn+, n=2, 3) was studied by steady-state and time-resolved techniques in acetonitrile, butyronitrile and acetone and dioxane at room temperature.

TL;DR: In this paper, an important relaxation channel of excited states in Green Fluorescent Protein (GFP) derivatives with shortened lifetimes of the protonated chromophore RH* state and deprotonated R−* state, and rapid recovery of the RH or R− ground state were identified and characterized.

TL;DR: In this article, the authors report on the strong decrease in laser light transmission with increasing excitation intensity observed in thin films of a zinc porphyrin polymer and its dimer and monomer model compounds.

TL;DR: The photophysical and lasing properties of the laser dye pyrromethene 567 (PM567) have been studied by UV/VIS absorption, fluorescence (steady state and time-correlated), and laser techniques as a function of solvent polarity, dye concentration, and temperature.

TL;DR: In this article, a scaled Becke3-Lee-Yang-Parr/6-31G* density functional force field was proposed for 2-nitrophenol.

TL;DR: In this article, a double resonance method combining vibrational predissociation with resonant two-photon ionization (R2PI) spectroscopy was applied to study mixed clusters of the type (substituted benzene)·(H 2 O) n with n ≤ 4.

TL;DR: In this paper, the UHF-SCF-AM1 MO method has been applied to study pyrolysis initiation reactions (homolysis of bond C-NO2 into radicals) of seven nitro derivatives of aminobenzenes.

TL;DR: In this paper, triplets are generated by two different processes: fission of singlets generated by the pump (1-quantum process) and fission in highly excited singlets produced by absorption of pump photons by the singlet exciton.

TL;DR: In this article, the transport properties of multi-component reacting gas mixtures are studied on the basis of the kinetic theory in the case of strong vibrational and chemical nonequilibrium.

TL;DR: Van der Waals complexes of tetracene and pentacene with several Ar atoms have been assembled within cold 4 He droplets (≈6000 atoms) and then studied spectroscopically via laser-induced fluorescence (LIF) as mentioned in this paper.

TL;DR: In this paper, the approach to the classical limit of this theory is analyzed and the nature of coherence in such limits is explored, and the results of the analysis are presented.

TL;DR: In this article, a study of time-resolved photoluminescence in a cyano-substituted poly(p-phenylenevinylene) was performed and the effect of excitation and emission wavelength as well as solvent on the PL was investigated.

TL;DR: In this article, two-color resonant two-photon ionization (R2PI), spectral hole burning and rotationally resolved laser-induced fluorescence have been used to obtain the structure of phenol(H 2 O) n clusters.

TL;DR: In this article, a detailed theoretical simulation of the spectroscopic data is performed, adopting a microscopic quantum mechanical model for the material system, including electron-transfer coupling, intra-state electronic-vibrational coupling to two vibrational modes, as well as vibrational dissipation.

TL;DR: In this article, the main manifestations of polaron pairs in the generation of free charge carriers, delayed luminescence, intra-chain triplet exciton generation, recombination of free carriers, persistence of the photoconductivity, displacement current in the transient photoconductivities experiments, and spin-dependent reactions are discussed.

TL;DR: In this paper, an excited-state intramolecular proton transfer process has been studied in 2-(2′-aminophenyl)benzimidazole (2-APBI) in different solvents using steady state and time resolved fluorescence spectroscopy.

TL;DR: In this paper, a polymer LED with an intermediate hole transporting layer of polyphenylene vinylene (PPV) was investigated and it was found that this provided greatly enhanced quantum efficiency, as expected, but also that the photoluminescence and electroluminescent spectral properties of the system were functions of the thickness of the PPV.

TL;DR: In this article, the authors used a hemispherical electron monochromator (HEM) to monochrome the primary electron beam to obtain an energy scale accuracy of better than 10 meV for CO, CO dimers and trimers.

TL;DR: In this article, B3lyP calculations with 6-31++G(d,p) basis functions have been performed on weakly bound hydrogen bonded complexes between HX (X=F,Cl) and alkenes and alkynes, such as C 2 H 4, C 2 h 4, and allene.

TL;DR: In this paper, a density functional method based on a large-scale one-centre expansion in B-spline is employed to calculate the valence photoionization cross-section and the asymmetry parameter profiles in C 6 H 6.

TL;DR: In this paper, the electronic structure of copper and nickel in the oxidation state +III was studied for La2Li1/2Cu 1/2O4, Cs2KCuF6, and Nd2Li2Ni1/Ni 1/4O4 by X-ray absorption near-edge structure (XANES) spectroscopy at the L 2,3thresholds of Cu and Ni as well as the K-threshold of O and F.

TL;DR: In this paper, the mass-resolved two-dimensional momentum imaging (MRMI) method was used to correlate ion fragments produced after the Coulomb explosion, and the relative yields of the explosion pathways at six different laser-field intensities were evaluated from the three-dimensional integration of the MRMI maps and the intensity dependence of the formation of singly and multiply charged parent N2(p+q)+ ions prior to the fragmentation was derived.

TL;DR: In this article, the authors used the crossed molecular beam technique to study the hydrogen atom abstraction from propane by atomic chlorine over a wide range of collision energies and demonstrated two distinct reaction mechanisms that depend on the impact parameter of the reactive collision.

TL;DR: In this paper, femtosecond transient absorption measurements are reported for the photodissociation of triiodide in ethanol solution using 266 nm excitation light, which reveal distinct ultrafast dynamics on a time scale below 300 fs which are associated with the initial evolution of the wavepacket along the symmetric stretching coordinate.