Showing papers in "Chemical Physics in 1976"

TL;DR: In this article, the SCF equations for a system of electrons and nuclei surrounded by a dielectric continuum are derived by using a multipolar expansion of the interaction energy.

TL;DR: In this paper, the authors used streak camera optical multichannel analyzer detection for time dependent fluorescence depolarization measurements and showed that the rotational correlation function and the fluorescence decay curve within the limits of experimental error decay as pure exponentials.

TL;DR: In this paper, medium and high resolution infrared spectra of CO trapped in solid Ne, Ar, Kr and Xe are presented, which are identical to those previously observed but a different assignment is proposed.

TL;DR: In this article, Rayleigh-Schrodinger perturbation calculations have been performed in a discrete configuration space for H 2 and He and the following interaction coefficients are obtained (C 6,8,10 in atomic units): H 2 -H 2 12.14 215.9 He-H 2 4.016 55.1 He-He 1.456 13.90 175.4

TL;DR: In this article, the infrared chemiluminescence technique has been used to obtain detailed rate constant k (V, R, T ) for four isotopic reactions; (1a) F + HD → HF + D (−Δ H 0 0 = 31.1 kcal mole −1 ), (1b) F+ HD → DF + H (− Δ H 00 = 32.8 kcal mol −1 ) and (3) DF + D 2 → DF+ D (− ΔH 0 0= 31.9 kcal mole−1 ).

TL;DR: The reference interaction site model (RISM) integral equation is used to study the equilibrium pair correlation for one-component liquids composed of homonuclear diatomic molecules as mentioned in this paper, and the results obtained from it with those of computer simulation calculations.

TL;DR: In this article, the emissions of biacetyl after pulsed dye-laser excitation were studied at pressures down to 0.05 mtorr and the authors determined the low-pressure emission characteristics and the pressure effects as a function of excitation energy.

TL;DR: In this paper, the oxygen chemisorption on Ni, Cu and Ag is studied by comparing PE spectra of these systems and SCF-Xα scattered-wave cluster models.

TL;DR: In this article, a two-state model for negative ion formation in a molecular beam apparatus ion pair formation in alkali atom-halogen molecule collisions has been studied and the transition probability is calculated using the Landau-Zener formula, attention being paid to the orientational dependence of the coupling matrix element H 12 and to the increase of the crossing radius R C due to stretching of the XY − bond during the collision.

TL;DR: In this paper, the authors combined measurements of fluorescence quenching, fluorescece quantum yields, and triplet formation quantum yields with data in the literature to construct a general picture of S 1 decay in the six azabenzene vapours pyridine, pyrazine, pyrimidine, pyridazine, s -triazine and s -tetrazine.

TL;DR: In this paper, a spherical tensor theory of molecular multiple moments and molecular polarizabilities is developed, which is shown to have several advantages over the traditional cartesian form, such as the standardization of notation when higher order interactions are considered, the simplicity of their transformation properties and the ease in which their irreducible components can be constructed.

TL;DR: In this paper, the effect of He(23S) with CS2 produces relatively strong emission from the CS2−X2∑+ and CS(A1II−X1∑+) systems.

TL;DR: In this article, the enthalpy of formation, ΔH, and the frequency shift and infrared intensity change of the XH stretching band in hydrogen-bonded systems are discussed in terms of Mulliken's charge transfer theory.

TL;DR: In this paper, the interpretation of inner-electron excitation spectra in terms of the Z + 1 core analogy is also shown to be valid in the cases of CO 2 and N 2 O, provided one takes account of the geometrical dependence of the term values of these systems and those of Z +1-analog NO 2, as well as distinctions in the exchange interaction of the valence and core NO's in the two types of systems.

TL;DR: In this article, the profile of emission spectra of Balmer-α radiation by electron impact on H 2 has been investigated by using an etalongrating monochromator with high resolution.

TL;DR: In this paper, the local mode model for polyatomic vibrational overtone absorption is extended to include the effects of nonequivalent XH groups in a molecule, and to describe the major features in the more complex combination regions of the spectrum.

TL;DR: In this article, the authors apply R -matrix theory to the collinear II + II 2 exchange reaction and derive the Buttle correction, which is necessary to speed convergence of the numerical results.

TL;DR: In this article, the ground state potential energy curve of He + 2 has been calculated and all possible quasibounded vibrational rotational levels have been calculated, and a procedure was developed to adjust the ab initio potential to fit the experimental data on both energy and lifetimes of the levels.

TL;DR: In this article, the authors present a scheme that allows the theoretical expressions to be inverted, so that the direct determination of ion-neutral potentials from gaseous ion mobility measurements becomes feasible with good accuracy (5% or better) over a wide range of separation distances.

TL;DR: In this paper, the authors used the arrested-relaxation infrared chemiluminescence method to study the reaction H + F 2 → HF + F and found that the reagent energy was increased by formation of the H atoms in a tungsten oven at temperatures up to 2800 K and vibrationally and rotationally by heating the F 2 in a nickel oven up to 900 K.

TL;DR: The angular dependence of the differential elastic and inelastic cross sections for rotational quantum transitions was calculated for transitions Δ f = 0,2,4,6 for Li + - H 2 and D 2 in the para and ortho states as mentioned in this paper.

TL;DR: In this paper, an oscillator strength of (0.99 ± 0.10) × 10 −2 was recorded for the 0O band of the B-X system.

TL;DR: In this paper, wavefunctions have been calculated for the complex of Li + with NH 3 and H 2 O in order to better characterize the nature of the bonding Hartree-Fock and generalized valence bond calculations were performed using a double zeta basis plus polarization functions.

TL;DR: In this article, it is argued that it is preferable (and easier) to measure (or compute) the rate for a given collision in the exothermic direction than in the forward direction.

TL;DR: In this paper, Bauschlicher et al. reported model studies of the chemisorption of atomic hydrogen on the (0001) surface of metallic beryllium.

TL;DR: In this paper, the sequential two photon dissociation of cyanobenzene radical cation, C6H5CN+, to produce predominantly C 6H+4 and HCN was investigated.

TL;DR: In this paper, the emission spectrum of a microwave discharge through argon and the infrared and ultraviolet spectra of the products of the interaction of HCCl3 with the periphery of a discharge, observed after radpid quenching in an argon matrix at 14 K, indicate that metastable argon atoms play an important role in matrix isolation experiments using such a discharge configuration to produce free radicals and molecular ions.

TL;DR: In this paper, a model potential to describe the interaction of a diatomic molecule with a solid surface has been derived and applied to the case of H 2 interacting with a tungsten (001) surface.

TL;DR: In this paper, an information-theoretic approach to branching ratios has been made for the reaction: F + HD a HF† (V′, R′) + D a DF´(V´, R´) + H.

TL;DR: In this paper, a double-zeta basis was used to calculate the low-energy valence and Rydberg states of acetone (CH 3 ) 2 CO. The calculations support quantitatively the results of the most recent high-resolution electron impact studies but are at variance with a number of older assignments.