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Showing papers in "Chemical Physics in 1996"


Journal ArticleDOI
TL;DR: In this article, a molecular dynamics simulation method based on combined quantum mechanical and classical potentials is proposed to compute the interactions between particles in a focus region, called it "Hot Spot", at quantum chemical level within an affordable computational effort.

169 citations


Journal ArticleDOI
TL;DR: In this article, the rotational strengths of the amide A, I, II, III, IV, V and VI modes found in proteins as a function of φ and ψ (for various secondary structures) are for the first time reported for an inherently optically active molecule (non-glycine model) using the 6-31G∗∗/6-31g RHF DOG AAT and 6- 31G ∗ Becke 3LYP Hessians and APT.

127 citations


Journal ArticleDOI
TL;DR: In this paper, the B+n clusters for n less than 14 have been optimized using density functional theory with the B3LYP functional, and the most stable structure for each cluster is planar or quasi-planar.

125 citations


Journal ArticleDOI
TL;DR: In this article, the authors investigated the ultrafast dynamics of competing nonradiative channels for hot electron mechanisms in various polycrystalline metal samples and measured the energy relaxation and the transport of the photoexcited carriers.

124 citations


Journal ArticleDOI
TL;DR: In this article, the authors extended the self-consistent scalar-relativistic linear combination of Gaussian-type orbitals density functional (LCGTO-DF) method to calculate analytical energy gradients.

118 citations


Journal ArticleDOI
TL;DR: In this paper, a new potential energy surface was obtained from large scale high-quality electronic structure calculations, which represents a significant improvement with respect to the previous Walch-Dunning-Schatz-Elgersma potential energy surfaces.

107 citations


Journal ArticleDOI
J.K. Trautman1, J.J. Macklin1
TL;DR: In this article, the room-temperature spectra and excited state lifetimes of single molecules obtained with conventional, far-field optics are reported, for the first time, and a critical comparison of the two methods are found that superior spatial resolution and more complete information on the orientation of the molecule are available with near-field excitation, whereas presently, excited state lifetime can be accurately determined only under far field illumination.

104 citations


Journal ArticleDOI
TL;DR: In this paper, the dynamics of energy equilibration in the main plant light harvesting complex, LHCII, at a temperature of 77 K was probed using sub-picosecond excitation pulses at 649, 661, 672 and 682 nm and detection of the resulting difference absorption spectra from 630 to 700 nm.

102 citations


Journal ArticleDOI
TL;DR: In this article, the authors presented the geometries of purine, adenine, 2-aminopurine, 6-methoxypurine and 6-methyladenine as predicted by ab initio calculations.

90 citations


Journal ArticleDOI
TL;DR: In this article, the effect of nonradiative energy transport (NET) on the fluorescence spectra as well as on fluorescence quantum yields of monomers and dimers is analyzed.

83 citations


Journal ArticleDOI
TL;DR: In this article, the exciton transfer in a molecular dimer embedded in a condensed medium is investigated theoretically, in order to include coherent vibrational dynamics, a single effective mode per monomer is split off from the whole set of vibrational degrees of freedom of the dimer and the environment.

Journal ArticleDOI
TL;DR: In this article, large CI ab initio calculations are performed for Ar2+, He2+ and He3+ for both ionic dimers, including the various electronic states and the transition moments to be used for spectroscopical studies and for modelling larger ionic rare-gas clusters.

Journal ArticleDOI
TL;DR: An initial test of the hypothesis that clinical anesthesia might arise because of interactions at molecular sites near the interface of neuronal membranes with the aqueous environment and, therefore, might require increased concentrations of anesthetic molecules at membrane interfaces found that trifluoroethane exhibits a free energy minimum and,Therefore, increased concentrations at both interfaces.

Journal ArticleDOI
TL;DR: In this paper, the authors studied excitons in crystalline thin films of the archetype organic molecular compound 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) by measuring the photocurrent response under small electric fields (< 104 V/cm).

Journal ArticleDOI
TL;DR: In this paper, femtosecond zero kinetic energy (ZEKE) photoelectron spectroscopy and photoionization was applied to the study of bound wavepacket motion in the electronic B state of iodine by a [1 + 2] multiphoton process.

Journal ArticleDOI
TL;DR: In this paper, nonstationary spatio-temporal effects in semiconductor heterostructures are investigated for optical excitation by solving the coupled Semiconductor Maxwell-Bloch equations where relaxation processes are treated on the level of quantum kinetic equations in the Markovian limit.

Journal ArticleDOI
TL;DR: In this article, the quantum defect orbital method has been used to estimate the oscillator strengths and emission coefficients for NH 4 and H 2 F Rydberg radicals, and an estimate of the accuracy of this approach has been obtained by a comparison of the results with the data derived from more sophisticated ab initio methods.

Journal ArticleDOI
TL;DR: In this article, a new experimental apparatus to study gas phase photoionisation of cold species and clusters is available at SuperAco, the Orsay synchrotron radiation facility.

Journal ArticleDOI
TL;DR: In this paper, the threshold photoelectrons coincidence (TPEsCO) spectra of the nitrogen and carbon monoxide dications have been recorded with improved resolution (≈ 40 meV) allowing them to clearly resolve the lower three vibrational progressions in each species.

Journal ArticleDOI
TL;DR: The excited state dynamics of J-aggregated cyanine dyes adsorbed to silver halide microcrystals as spectral sensitizers were investigated in this paper, where the rates of charge transfer, fluorescence, and non-radiative relaxation were studied as a function of surface morphology, halide, and degree of dye aggregation.

Journal ArticleDOI
TL;DR: In this article, cubic response functions in the Random Phase Approximation for calculations of non-linear frequency-dependent properties of molecules were derived and implemented for nonlinear frequency dependent properties.

Journal ArticleDOI
TL;DR: The orientation of the transition dipole moment of the pentacene molecules in the a′ b′ -plane of the crystal was determined by taking the birefringence of the crystalline matrix into account as discussed by the authors.

Journal ArticleDOI
TL;DR: In this paper, the effects of thermal annealing on the infrared intensities have been used together with results from recent high level ab initio and density functional theory (DFT) calculations to locate several heretofore unknown infrared bands of linear C 8 and C 9 clusters.

Journal ArticleDOI
TL;DR: In this article, the relationship between alternative separable solutions of the Coulomb problem both in configuration and in momentum space is exploited in order to obtain Sturmian orbitals of use as expansion basis sets in atomic and molecular problems.

Journal ArticleDOI
TL;DR: In this paper, a multiconfigurational response function calculation of the magnetic dipole transition moment for the red atmospheric emission band b 1 Σ g + -X 3 Σg − has been performed at different internuclear distance.

Journal ArticleDOI
TL;DR: In this paper, the nodal pattern of the wave function was used to explain the behavior of excited-state intramolecular proton transfer (ESIPT) of hydroxyanthraquinones and aminoanthraquinone.

Journal ArticleDOI
TL;DR: In this article, a reduced mathematical model describing the onset of a spontaneous structure formation is presented, which includes the hydrodynamics of the system formulated by a Navier-Stokes equation, and the binding of alginate molecules to the gel front.

Journal ArticleDOI
TL;DR: In this article, the femtosecond laser-induced desorption of CO from Cu(100) at an initial temperature of 95K is reported, employing molecular dynamics with electronic frictions.

Journal ArticleDOI
TL;DR: In this paper, the authors applied the CASSCF/CASPT2 approach to the d-d excitations in NiO for which both non-dynamical and dynamical electron correlation effects have substantial influence on the energy differences.

Journal ArticleDOI
TL;DR: In this paper, the ground and selected low-lying electronic states of the entire series of first-row transition-metal neutral oxides are investigated by the use of an improved atom superposition and electron delocalization molecular orbital (ASED-MO) approach.