Now showing items 281-290 of 298
Centroid-based methods for calculating quantum reaction rate constants: Centroid sampling versus centroid dynamics
(The American Institute of Physics, 2002-02-22)
A new method was recently introduced for calculating quantum mechanical rate constants from centroid molecular dynamics (CMD) simulations [E. Geva, Q. Shi, and G. A. Voth, J. Chem. Phys. 115, 9209 (2001)]. This new method ...
Quantitative tests of mixed crystal exciton theory. II. Energy denominator study of naphthalene 1B2u resonance pairs
(The American Institute of Physics, 1977-02-15)
A spectroscopic absorption study is presented of 1‐D1C10H7, 2‐D1C10H7, and 1,4‐D2C10H7 resonance pairs in C10D8, over a concentration range of 0.009% to 5% mole, at 2 °K, with a resolution of 0.5 cm−1. The resulting structure ...
Deuterium NMR of pyridine intercalated cadmium chalcogenophosphate
(Elsevier, 1986)
Deuterium NMR spectra of the intercalation complexes of lamellar Cd2P2S6 with various deuterated pyridine molecules are reported. The measurements indicate that the pyridine molecules lie within the chalcogen van der Waals ...
Design for improved resolution in a time‐of‐flight mass spectrometer using a supersonic beam and laser ionization source
(The American Institute of Physics, 1985-03)
This article describes the design of a time‐of‐flight mass spectrometer (TOFMS) constructed for optimum use with resonance‐enhanced multiphoton ionization spectroscopy in supersonic beams. The use of the supersonic beam ...
Benzene Vibrational Exciton Spectrum
(The American Institute of Physics, 1967-11-01)
A critical discussion of the infrared polarization assignments of Zwerdling and Halford, in view of the now accepted benzene crystal structure, leads to acceptance of their results, though with somewhat reduced credibility. ...
Vibrational exciton cluster states, percolation and pairwise interactions: Benzene A2u band
(Elsevier, 1978-04-01)
Infrared spectra of isotopic mixed benzene crystals (C6H6/C6D6) were obtained at about boiling nitrogen temperature, with, emphasis on the umbrella mode (at about 700 cm-1). These are interpreted in terms of guest cluster ...
Photoluminescence of exchange-coupled Mo3+ pairs in CsMgCl3
(IOP Publishing Ltd, 1992-01-13)
The high-resolution luminescence spectra of CsMgCl3 doped with Mo3+ contain bands that are very temperature-sensitive between 5 K and 2 K and that can be assigned to exchange-coupled Mo3+-V-Mo3+ pair centres (V=divalent ...
Neutron scattering study of the phase transitions in a doped polycrystalline Fe3O4: Zn0.005Fe2.995O4
(Elsevier, 1977-02)
Temperature dependent neutron elastic scattering and resistivity measurements have been made on a polycrystalline sample of Zn0.005Fe2.995O4, which displayed a well-separated, bifurcated, heat-capacity anomaly. The ...
Vibrational energy relaxation rate constants from linear response theory
(The American Institute of Physics, 2003-04-22)
A new approach for the calculation of vibrational energy relaxation rate constants is introduced. The new approach is based on linear response theory, and is shown to have several distinct advantages over the standard ...