Polarized Infrared Spectra of Tolane Single Crystal

Polarized infrared spectra of an oriented and very thin tolane crystal have been measured in the 3500--50 cm-1 region. The symmetry of the infra red active internal vibrations is proposed on the basis of the oriented gas model. The application of the vibrational spectroscopy in studying the conformation of the free tolane molecule is discussed

Polarized Infrared Spectra of Tolane Single Crystal

Polarized infrared spectra of an oriented and very thin tolane crystal have been measured in the 3500--50 cm-1 region. The symmetry of the infra red active internal vibrations is proposed on the basis of the oriented gas model. The application of the vibrational spectroscopy in studying the conformation of the free tolane molecule is discussed

Microwave, infrared and Raman spectra, r0 structural parameters, ab initio calculations and vibrational assignment of 1-fluoro-1-silacyclopentanea)

The microwave spectrum (6500–18 500 MHz) of 1-fluoro-1-silacyclopentane, c-C4H8SiHF has been recorded and 87 transitions for the 28Si, 29Si, 30Si, and 13C isotopomers have been assigned for a single conformer. Infrared spectra (3050-350 cm−1) of the gas and solid and Raman spectrum (3100-40 cm−1) of the liquid have also been recorded. The vibrational data indicate the presence of a single conformer with no symmetry which is consistent with the twist form. Ab initio calculations with a variety of basis sets up to MP2(full)/aug-cc-pVTZ predict the envelope-axial and envelope-equatorial conformers to be saddle points with nearly the same energies but much lower energy than the planar conformer. By utilizing the microwaverotational constants for seven isotopomers (28Si, 29Si, 30Si, and four 13C) combined with the structural parameters predicted from the MP2(full)/6–311+G(d,p) calculations, adjusted r0 structural parameters have been obtained for the twist conformer. The heavy atom distances in Å are: r0(SiC2) = 1.875(3); r0(SiC3) = 1.872(3); r0(C2C4) = 1.549(3); r0(C3C5) = 1.547(3); r0(C4C5) = 1.542(3); r0(SiF) = 1.598(3) and the angles in degrees are: ∠CSiC = 96.7(5); ∠SiC2C4 = 103.6(5); ∠SiC3C5 = 102.9(5); ∠C2C4C5 = 108.4(5); ∠C3C5C4 = 108.1(5); ∠F6Si1C2 = 110.7(5); ∠F6Si1C3 = 111.6(5). The heavy atom ring parameters are compared to the corresponding rs parameters. Normal coordinate calculations with scaled force constants from MP2(full)/6–31G(d) calculations were carried out to predict the fundamental vibrational frequencies, infrared intensities, Raman activities, depolarization values, and infrared band contours. These experimental and theoretical results are compared to the corresponding quantities of some other five-membered rings

Atomic Tunneling from a STM/AFM tip: Dissipative Quantum Effects from Phonons

We study the effects of phonons on the tunneling of an atom between two surfaces. In contrast to an atom tunneling in the bulk, the phonons couple very strongly, and qualitatively change the tunneling behavior. This is the first example of {\it ohmic} coupling from phonons for a two-state system. We propose an experiment in which an atom tunnels from the tip of an STM, and show how its behavior would be similar to the Macroscopic Quantum Coherence behavior predicted for SQUIDS. The ability to tune and calculate many parameters would lead to detailed tests of the standard theories. (For a general intro to this work on the on the World-Wide-Web: http://www.lassp.cornell.edu. Click on ``Entertaining Science Done Here'' and ``Quantum Tunneling of Atoms'')Comment: 12 pages, ReVTex3.0, two figures (postscript). This is a (substantially) revised version of cond-mat/9406043. More info (+ postscript text) at : http://www.lassp.cornell.edu/ardlouis/publications.htm