Showing papers in "Chemical Physics in 1994"

TL;DR: In this paper, a simple method for determining the position of the time-zero spectrum in time-resolved emission studies of solvation dynamics is described, using only steady-state spectral data.

TL;DR: In this article, the photophysical properties and spectral shifts of 7-aminocoumarins were investigated in a combined experimental and theoretical study and the spectral shifts were found in accordance with Onsager's coatinuum model and excited state dipole moments were compared to semi-empirically calculated values.

TL;DR: In this article, the ground-state vibrational fundamental frequencies of diatomic and small polyatomic free radicals, molecular ions, and other short-lived molecules upon trapping in neon and argon matrices are reviewed, with extensive documentation.

TL;DR: In this paper, the spin-boson model is applied to describe the coupling between protein motion and electron transfer for the primary electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis.

TL;DR: Photodissociation of carbon monoxide myoglobin creates Mb in nonequilibrium conformation and triggers a global conformational charge and is well described by a stretched exponential function that has been modified to account for the limiting rate associated with the primary relaxation process.

TL;DR: In this paper, the complete valence shell photoelectron spectrum of sulphur dioxide has been studied using HeI, HeII and synchrotron radiation, and it has been shown that the inner valence region contains several complicated structures and is dominated by a prominent feature centred at a binding energy around 34 eV.

TL;DR: In this article, a class of model Hamiltonians is constructed, which are suitable to describe basic features of photoisomerization and internal conversion at the quantum mechanical level, and the time-dependent Schrodinger equation is solved (numerically) exactly.

TL;DR: In this paper, the theoretical expressions cast in both the sum-over-vibrational-eigenstates picture and the equivalent time-domain picture are reviewed, as well as prospects for the further development of this approach are discussed, as are some of its limitations and potential pitfalls.

TL;DR: In this paper, an ab initio relativistic atomic pseudopotential method is used for the calculation of the 23 valence excited states of the I 2 molecule which dissociate into the 2 P j + 2 p j′ (J, J′ = 3/2, 1/2) atomic states.

TL;DR: In this article, the authors studied the effect of colored Gaussian noise on the escape time of stochastic barrier in the presence of thermal white noise and showed that the escape times can be characterized by a minimum resonant activation, whenever the noise intensity is a function of the noise correlation time.

TL;DR: In this paper, the photodecomposition of a C6H5Cl molecular beam was studied by the measurement of time-of-flight (TOF) distributions of the Cl photofragment at 193 and 248 nm.

TL;DR: In this paper, the authors present a summary of previous and ongoing research into impurity atom (H, Li, B, C, N, O, Mg, Al) doped solid molecular hydrogens (SMH), including their own new data supporting the trapping of Al and B, N and O atoms.

TL;DR: In this paper, double photoionization of CO2, OCS, C2H2, CF4 and C6H6 molecules has been studied in an electron-electron coincidence experiments, where nearly zero kinetic energy (⩽20 meV) electrons are detected.

TL;DR: In this article, the authors investigated molecular rotation reorientation times using time resolved fluorescence depolarization studies of three solutes of similar size and shape (nile red, neutral nile blue and cationic nile green) dissolved in alcohol and alkane solvents.

TL;DR: In this article, the authors investigated the energy properties of proton transfer in liquid water by using ab initio calculation and found that up to three-body molecular interaction is essential to describe the potential energy surface.

TL;DR: In this paper, multiconfigurational linear response calculations of the one-bond and geminal indirect nuclear spin-spin couplings constants in SiH4, GeH4 and SnH4 are presented.

TL;DR: In this article, the authors derived a variational equation for the dominant survival path when the fluctuations relax exponentially or according to a stretched exponential law, and showed that the survival path follows the ordinary law of relaxation to equilibrium.

TL;DR: In this article, the photoinduced electron transfer in a series of donor-acceptor compounds and their hydrogen-bonded complexes in solution is compared, and the results of steady-state and kinetic investigations as well as quantum chemical calculations of I-III fit well into the twisted intramolecular charge transfer (TICT) state model.

TL;DR: In this paper, the authors studied the spectra evolution in time associated with the bonnd-twisting event in the barrierless isomerization of a cyanine dye molecule in solution.

TL;DR: In this paper, the photophysics of salicylic acid (SA) monomer and dimer has been studied by using steady-state and time-resolved spectroscopic techniques.

TL;DR: In this paper, a theoretical formalism is developed for the orientationally averaged two-photon absorptivity taking into account the orientation of the secondary transition dipole, which can be exploited to generate information on molecular symmetry and orientation that is not available in twophoton absorption alone.

TL;DR: In this paper, the structural dependence of the singlet-triplet splitting in doubly bridged copper (II) dimers is evaluated by means of a variational CI procedure based on the theory of effective Hamiltonians which includes all the differential second order contributions.

TL;DR: In this paper, quantum-classical and quantum-stochastic molecular dynamics models (QCMD/QSMD) are formulated and applied to describe proton transfer processes in three model systems.

TL;DR: In this paper, an ANO-type contraction was used for the beryllium dimer using up to g functions and it was shown that very large contracted basis sets are required in order to obtain a good value of the dissociation energy.

TL;DR: The electronic properties of Ni clusters containing up to 147 atoms have been determined by all-electron LCGTO-LDF calculations as discussed by the authors, showing that Ni clusters exhibit average magnetic moments per atom which are higher than that of metallic Ni.

TL;DR: In this paper, the structure, energy, and infrared spectra of nitrogen complexes of formic acid and its deuterated analogs have been investigated, and two minima on the complex potential energy surface were found.

TL;DR: In this paper, constrained anisotropic dipole oscillator strength methods are applied to obtain reliable results for a wide selection of anisotrop and isotropic dipole properties of CO and for dipole-dipole dispersion energy coefficients for the interaction of CO with CO, N 2, H 2, He, Ne, Ar, Kr and Xe.

TL;DR: In this paper, the binding energy spectra and momentum distributions of all valence orbitals of acetone have been studied by electron momentum spectroscopy (EMS) and SCF, MRSD-CI, and density functional theory (DFT) calculations.

TL;DR: In this paper, the cause of the external heavy atom (EHA) effect on radiative singlet-triplet (S-T) transition in π-electronic molecules was investigated by means of the quadratic response calculations accounting for spin-orbit coupling.

TL;DR: In this paper, single-site fluorescence and one-and two-photon fluorescence excitation spectra of anthracene in an argon matrix at about 12 K are presented.