Showing papers in "Chemical Physics Letters in 1995"

TL;DR: In this paper, it is suggested that the molecular mechanism behind prototropic mobility involves a periodic series of isomerizations between H 9 O 4 + and H 5 O 2 +, the first trigerred by hyrdogen-bond cleavage of a second-shell water molecule and the second by the reverse, hydrogen-bonder formation process.

TL;DR: In this paper, a model for carbon nanotubes growth was presented for both the present case and the arc in which the metal particle size is limited due to the concurrent carbon condensation.

TL;DR: In this article, an approximate coupled cluster singles and doubles model is presented, denoted CC2, where the total energy is of second-order Moller-Plesset perturbation theory (MP2) quality.

TL;DR: In this paper, absolute photoluminescence (PL) efficiencies have been measured for solid films of several conjugated polymers commonly used for electroluminecence.

TL;DR: In this paper, a pairwise descreening method was used to parameterize a new version of a previous generalized Born solvation model, and they found that the rms error relative to experiment increased by only 0.2 kcal/mol.

TL;DR: In this paper, a level shift technique is suggested for removal of intruder states in multiconfigurational second-order perturbation theory (CASPT2), and the first-order wavefunction is first calculated with a level-shift parameter large enough to remove the intruder states.

TL;DR: In this article, various exchange correlation functionals are tested by calculating potential energy curves of six rare gas diatomic molecules: He 2, Ne 2, Ar 2, HeNe, HeAr, and NeAr.

TL;DR: In this paper, a new radiofrequency pulse sequence was introduced for the efficient reintroduction of magnetic dipolar couplings in the magic-angle-spinning NMR of solids.

TL;DR: In this article, the errors in the computed geometries, zero-point energies, and atomization energies of molecules containing only first and second row atoms are compared for several levels of theory, including Hartree-Fock, second-order Moller-Plesset perturbation theory (MP2), and density functional theory (DFT) using five different functionals, including two hybrid functionals.

TL;DR: In this paper, the dynamics of optical excitations in solid films of ladder-type poly(para-phenylene) (LPPP) were studied and a low energy emission band was observed in the photoluminescence spectrum of this π-conjugated polymer.

TL;DR: In this paper, an experimental technique based on ultrashort electromagnetic pulses (THz pulses) was employed for fast and reliable data of both index of refraction and absorption coefficient for highly absorbing liquids.

TL;DR: In this paper, the atomization energies of 55 G2 molecules were computed using the B3LYP approach with a variety of basis sets and the 6-311 + G(3df) basis set was found to yield superior results to those obtained using the augmented correlation - consistent valence-polarized triple-zeta set.

TL;DR: Two triple excitation equation-of-motion coupled-cluster (EOM-CC) methods for excitation energies are derived, implemented, and tested in this article, and they are excited state analogues of the CC singles, doubles, and linearized triples (CCSDT-1) iterative method and the CCSD method with a noniterative inclusion of triple excitations.

TL;DR: In this paper, fast magic angle sample spinning (MAS) is combined with APHH-CP to preserve the heteronuclear dipolar order, established in the course of the transfer, which can indeed be created and preserved.

TL;DR: In this article, the authors demonstrate that correlation of the energies of sites close together can lead to field dependences similar to the Poole-Frenkel one over a wide range of fields where it is usually seen experimentally.

TL;DR: In this article, the authors compared the results of CCS, CC2, CCSD, CC3, CC4, CC5, CC6, CC7, CC8, CC9, CC10, CC11, CC12, CC13, CC14, CC15, CC16, CC17, CC18, CC19, CC20, CC21, CC22, CC23, CC24, CC25, CC26, CC27, CC28, CC29, CC30, CC31, CC32, CC33, CC34,

TL;DR: In this article, a new solid-state MAS NMR experiment is described that recovers the dipolar interaction between spin-1 2 nuclei and quadrupolar nuclei spin pairs.

TL;DR: In this paper, the freezing of the radial degrees of freedom resulting in a one dimensional gas and the situation where the zero-point energy overcompensates the attraction of the walls, creating an energy barrier at the entrance of the pores are discussed.

TL;DR: In this paper, a two-dimensional multiquantum MAS-NMR spectroscopy (2D-MQ) has been applied to the discrimination of the different 27 Al sites in several aluminophosphate molecular sieves.

TL;DR: In this article, the dynamics of charge carrier trapping and recombination as a function of pump fluence of 20 A diameter TiO2 particles in aqueous solutions are measured and a global fit to the data predicts a bulk second-order recombination rate constant of (1.8 ± 0.7) × 10−10 cm3 s−1 for trapped electrons with holes.

TL;DR: In this paper, the absorption bands in neon, argon, and krypton matrices at 4 K were assigned to Si 3, Si 4, Si 6, and Si 7 from isotopic splittings and from ab initio calculations of their vibrational frequencies and relative intensities.

TL;DR: In this article, the authors investigated the competition between induced absorption in the singlet S 1 → S n and triplet T 1 → T n excited electronic configurations and bleaching of the S 0 → S 1 transition.

TL;DR: In this paper, the authors observed significant field emission from the surface of nanofilament carbon structure films on various substrates (Si, quartz, glass) while the electric field was about 100 V/μm.

TL;DR: In this article, a linear combination of atomic orbital-molecular orbital approach within the density functional formalism was used to study the electronic structure, geometries, and magnetic moments of small Nin (n = 2−6, 8, 13) clusters.

TL;DR: In this article, a first-order coupling of a force field parameter to the deviation of a calculated bulk liquid property (e.g., the heat of vaporization) from its ideal value is applied to the simple-point charge (SPC) water model.

TL;DR: In this article, a genetic algorithm was used to fit a set of energy differences obtained by neglect-of-diatomic-differential-overlap (NDDO) molecular orbital theory to reference ab initio data.

TL;DR: In this article, the B3LYP (Becke 3-parameter Lee-Yang-Parr) density functional method was used for the analysis of linear C n and cyclic C 2 n clusters.

TL;DR: In this article, the maximum hardness principle is examined within the Gyftopoulos-Hatsopoulos three-level model for an electronic system, and it is shown that as an atom or a molecule approaches equilibrium at some chemical potential μ and constant temperature T, its softness (inverse hardness) most often approaches a minimum value.

TL;DR: Vibrational spectra of the liquid-vapor interfaces of methanol, ethanol, propanol, butanol, pentanol, hexanol, heptanol and octanol were obtained in the CH and OH stretching region using infrared-visible sum-frequency generation as mentioned in this paper.