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Showing papers in "Chemical Physics in 1990"


Journal ArticleDOI
TL;DR: In this paper, the authors evaluated the performance of analytic third derivative methods for selfconsistent field (SCF) wavefunctions, which have made it possible to determine the complete cubic and quartic force fields of polyatomic molecules, thus allowing the treatment of anharmonic effects.

296 citations


Journal ArticleDOI
TL;DR: In this paper, a semi-empirical comprehensive theoretical model for the reaction coordinate energy profile and the dynamics along the reaction coordinates along with femtosecond fluorescence data on bianthryl was presented.

161 citations


Journal ArticleDOI
TL;DR: In this paper, the authors discuss some current issues related to the polymeric electron self-exchange dynamics, including separation of electron from ion mobility, theory that accounts for currents limited by concentration polarized and by electrical potential gradients, and the consequences of site dilution as found in differing degrees of mixed valency and when non-electroactive sites are added.

142 citations


Journal ArticleDOI
TL;DR: In this article, the dyes 4-dicyanovinyl-N,N-diethylaniline (DCVA) and 4-tricyanovylindylindyiyanovin-n,n,diethyiyaniline(TCVA) were investigated spectroscopically in the vapor phase.

114 citations


Journal ArticleDOI
TL;DR: In this article, the authors measured the fluorescence decay of adsorbed dye molecules on semiconductor electrodes where their stationary photoelectrochemical current approaches the yield of one electron per absorbed photon, also on solids where injection cannot occur and finally on a semiconductor where the current yield is low.

102 citations


Journal ArticleDOI
TL;DR: In this article, the electron transfer capability of systems of the type H 2 H-(CH 2 ) n -NH 2 was studied using ab initio and semi-empirical methods.

81 citations


Journal ArticleDOI
TL;DR: In this article, an improved source of a beam of fluorine atoms was characterized by magnetic analysis of sublevels for F( 2 P) for rare gas systems, including He, Ne, H 2 and CH 4.

81 citations


Journal ArticleDOI
P. Felder1
TL;DR: In this paper, the authors studied the 248 nm photodissociation of trifluoromethyl iodide CF 3 I→CF 3 + I( 2 P 3 2, 2 P 1 2 ) with high-resolution photofragment translational spectroscopy.

78 citations


Journal ArticleDOI
TL;DR: In this article, the B system of the two-photon ionization spectrum of Na 3 was investigated theoretically, paying special attention to the influence of a nearby electronic state on the pseudorotational motion.

73 citations


Journal ArticleDOI
TL;DR: In this article, the six A′ potential energy surfaces were computed by a DIM-like method involving a valence-bond quasidiabatic basis, and the photoabsorption spectrum of Ar3+ was calculated in the range 440-710 nm.

73 citations


Journal ArticleDOI
TL;DR: In this paper, the dynamics of the I 2 geminate recombination reaction in liquid Xe are monitored with transient picosecond absorption spectroscopy as a function of solvent density and temperature.

Journal ArticleDOI
TL;DR: In this paper, the photoisomerization dynamics of 3,3′-diethyloxadicarbocyanine iodide (DODCI) were analyzed by linear absorption and fluorescence spectroscopic measurements over a wide temperature range.

Journal ArticleDOI
TL;DR: In this paper, the authors used infrared-visible sum-frequency generation (SFG) to study the adsorption and reaction of methanol on Ni (100) in ultra-high vacuum.

Journal ArticleDOI
TL;DR: In this article, the coupled electron pair approximation (CEPA) was employed for NCCN, CNCN, CNNC, and HNCCN+ to estimate the proton affinity.

Journal ArticleDOI
TL;DR: In this article, a simple model in terms of the relative energies of unoccupied orbitals of large 3D character involving in-line (dσ*) and off-axis (dπ*) interactions with ligand orbitals is proposed.

Journal ArticleDOI
Uzi Kaldor1
TL;DR: In this article, the potential functions of the nine lowest states of Li 2, at internuclear separation of 4⩽ R ⩽11 bohr, with a 74-function contracted-Gaussian basis, were calculated using the open-shell coupled-cluster method.

Journal ArticleDOI
TL;DR: In this article, the binding energies and momentum distributions of the two valence orbitals of SiH 4 have been measured by electron momentum spectroscopy, and the measured binding energy spectrum is compared with ADC(3) and ADC(4) many-body Green function calculations.

Journal ArticleDOI
TL;DR: In this article, the hyperfine coupling constants of isotopically substituted cyclohexadienyl radicals have been measured as a function of temperature by muon spin rotation and level-crossing spectroscopy.

Journal ArticleDOI
TL;DR: In this article, the authors extended the use of the MO Hessian in several directions: prediction of low-lying excited states, qualification of basis sets, identification of MOs involved in chemical reactions, warning of a variational collapse, relative stability of wavefunctions, as well as absolute stability of SCF wave functions.

Journal ArticleDOI
TL;DR: In this article, a variable charge model, parameterized from experimental dipole derivatives, is constructed to more accurately model the nuclear polarization of a single water molecule, yielding a liquid that is hydrogen bonded but with a loss of tetrahedral structure.

Journal ArticleDOI
TL;DR: In this paper, the contribution of a chemical structure to the expected value of a multi-electron density operator is defined, which gives the probability to find a few electrons in some target atomic spin orbitals (ASOs), while simultaneously the remaining electrons can reside anywhere else, except in some other ASOs, as this is imposed from the usual graph of the chemical structure.

Journal ArticleDOI
TL;DR: In this paper, the effects of ionic charges on the structural and dynamical properties (translational, librational, vibrational and reorientational motions) of water molecules in the first hydration shell are discussed.

Journal ArticleDOI
TL;DR: In this paper, the Sandorfy C model of alternating transfer integrals t(1 ± δ) for σ conjugation in (SiRR′)n polymers is extended to include Coulomb interactions.

Journal ArticleDOI
TL;DR: In this paper, the results of ab initio quantum chemical calculations are reported on the HCl molecule and the hydrogen bonded complexes B…HCl, where BCO, C 2 H 2, C 2H 4, PH 3, H 2 S, HCN, H 2 O and NH 3.

Journal ArticleDOI
TL;DR: In this article, the dispersive hole growth data obtained with burn intensities in the nW to μW/cm 2 range are reported for the laser dye oxazine 720 in glycerol glasses and polyvinyl alcohol polymer films.

Journal ArticleDOI
TL;DR: In this paper, the results for each of these hexafluorides are interpreted, in the framework of the potential barrier model, as excitations to resonances involving a common manifold of virtual valence (inner-well) orbitals and also to Rydberg (outer-well), orbitals.

Journal ArticleDOI
TL;DR: A unified exposition of the structure, thermodynamics and transport of complexes formed by association of a surfactant sodium dodecyl sulfate (SDS) with water-soluble globular proteins in solution is presented in this paper.

Journal ArticleDOI
TL;DR: In this article, the correlation hole for small singlet-triplet coupling was derived for the case of methylglyoxal and showed that the spectrum is indeed a superposition of several pure sequences as one can conclude from analysis of the measurements.

Journal Article
TL;DR: In this article, the authors propose an approach to attribute spectrale de tous les etats singulets inferieurs excites de valence nπ* and ππ * and calculate des energies d'excitation

Journal ArticleDOI
TL;DR: The infrared, ultraviolet and fluorescence spectra and low pKa value for the monocation-neutral equilibrium indicate the presence of intramolecular hydrogen bonding in o-APBO as mentioned in this paper.