Showing papers in "Chemical Physics Letters in 1978"

TL;DR: In this paper, a method for excited states is given on the basis of the symmetry-adapted-cluster (SAC) expansion method, based on the fact that the SAC expansion method gives incidentally a set of excited functions which satisfies the Brillouin theorem with the ground state.

TL;DR: In this article, a method for highly sensitive indirect detection of nuclear magnetic resonance of nuclei having a low gyromagnetic ratio using pulse techniques is presented, which employs a coherent transfer of transverse magnetization from the nuclei of interest to nuclei with high gyromagnetic ratio for which the free induction decay, S (t 2 ), is observed as a function of the length of the time interval, t 1, between imposition of transversal magnetization upon the nucleus of interest and transfer of magnetization to the observed nuclei.

TL;DR: In this article, a class of echo phenomena in coherent spectroscopy is described where defocusing and refocusing of coherence takes place at two different transition frequencies, and examples of heteronuclear transfer echoes and of multiple quantum transfer echoes in nuclear magnetic resonance are presented.

TL;DR: In this paper, the photosynthetic reaction of gas phase water and carbon dioxide molecules adsorbed onto strontium titanate surfaces that are in contact with platinum foils is reported.

TL;DR: In this paper, detailed measurements of energies and preexponentials of desorption as functions of coverage have been made for CO on Ru(001), and unusual results in terms of absolute values and coverage dependence have been obtained.

TL;DR: In this paper, the authors proposed a stable formed from C2H2 and C 2H4 chemisorption on the Pt(111) surface (T ≈ 300-350 K).

TL;DR: In this article, the authors used pseudomonomolecular probes for microfluidity measurements in aqueous micellar solutions with sodium dodecyl sulphate, and showed that diphenylpropane showed a clearly lower micro-fluidity.

TL;DR: In this paper, it was shown that for complicated ion-molecule reaction systems where a reactant ion forms N product ions, the FT ICR double resonance experiment is N times as efficient as the conventional ICR single resonance experiment.

TL;DR: In this article, a new algorithm is presented in which the Monte Carlo moves are biased in the direction of the forces and torques acting on the individual molecule, which shows that this new method is much more rapidly convergent.

TL;DR: In this paper, the authors investigated the common way of approximating multiple substitution effects by the unlinked cluster contribution based on the linked cluster theorem and developed a series expansion for the correction of a CI calculation, including double replacements only, for the erratic treatment of unlinked clusters.

TL;DR: On increasing the wavelength of excitation over the range 350-700 nm, Raman bands of pyridine adsorbed at a roughened silver electrode are found to increase in intensity, relative to bands of the bulk medium (aqueous perchlorate or liquid pyridium) in contact with the electrode.

TL;DR: In this paper, high-resolution electron energy loss spectra of H2, D2 and HD chemisorbed at 200 K on the clean Ni(100) surface reveal vibrational excitations significant for dissociative chemistry.

TL;DR: In this paper, a near-Doppler-limited Raman spectra of the ν 1 fundamental in methane was obtained using direct cw stimulated Raman gain spectroscopy enhanced by a multipass optical cell.

TL;DR: In this paper, the temperature dependence of the homogeneous width and frequency of the S 1 − S 0 − 0 transition of free-base porphin as a guest in an n-octane matrix was investigated.

TL;DR: In this article, a cluster of 200 water molecules containing a single ion (either Li + or Na + or K + or F − or Cl − ) has been studied at T = 298 K using Monte Carlo techniques.

TL;DR: In this paper, total differential cross sections are calculated using the IOSA and a new anisotropic 12-6 potential Rainbows are damped solely by the well depth anisotropy.

TL;DR: In this paper, a general method for the production of excited metal atoms by photodissociation of metal alkyl and metal carbonyl compounds using the ArF or KrF laser is presented.

TL;DR: In this paper, extremely intense Raman signals from pyridine adsorbed on single crystals with (111 and (100) orientation and polycrystalline silver electrodes are reported.

TL;DR: In this paper, the structure of the CF 2 (3 B 1 ) → CF 2(1 A 1 ) phosphorescence transition has been tentatively assigned to the CF2(3 B 2 ) →CF 2 (1 A 2 ) transition.

TL;DR: In this article, a model relating the change in the intrinsic polarizability to atomic hyperpolarizabilities is extended and found to give good agreement with accurate values for both parallel and perpendicular components of the polarizabilities varying as the inverse sixth power of the separation R of pairs of hydrogen and helium atoms.

TL;DR: In this paper, a wide variety of absorption transitions have been detected which originate in the 1sn (3P2, 1,0, 1P1) and 2pn excited states.

TL;DR: The surface constrained soft sphere dipoles (SCSSD) model as mentioned in this paper is a model for calculations of chemical processes in aqueous solutions that avoids the problems of the continuum models by explicitly including the solvent molecules.

TL;DR: In this paper, a Slater-orbital basis set, consisting of nine 1s and six 2p functions, was used to calculate matrix Hartree-Fock ground state energies for several light atoms.

TL;DR: In this article, a reinterpretation of recent photodetachment experiments is suggested which places the corresponding observed findings at 1.05 ± 0.03 eV respectively, whereby two low-intensity features seen in the spectrum are reassigned as either 3 B 1 - 2 B 1 hot bands or as transitions originating from the 2 A 1 excited state of the negative ion.

TL;DR: In this paper, the rate constants for the reaction of OH radicals with COS, CS 2 and CH 3 SCH 3, which are involved in the global sulfur cycle, have been determined over the temperature range 299-430 K using a flash photolysis-resonance fluorescence technique.

TL;DR: In this paper, a new microcanonical sampling procedure is presented which incorporates much of the simplicity and efficiency of the canonical procedures, and the relevance to numerical simulation of rate processes and equilibrium systems is noted.

TL;DR: In this article, a variational principle where the Lagrange multipliers of a trial distribution are used as variational parameters is discussed as an efficient, practical route to the determination of the distribution of maximal entropy.

TL;DR: The origin of the lowest energy 1 A g excited state of DPH in a rigid EPA matrix at 77 K has been located at 25050 cm −1 by two-photon excitation spectroscopy.

TL;DR: In this paper, the CNDO/S2 model was applied to evaluate the molecular orbitals and ultraviolet absorption spectra of the series of polyenes C 4 n H 4 n +2, n = 1, 2, 3, 4.

TL;DR: In this paper, the fluorescence from the S1 state of pyrene solubilized within the hydrophobic region of sodium dodecyl sulfate micelles has been studied as a function of concentration of some cationic additives to the aqueous phase.