Search results for "Spectroscopy"

High precision numerical estimates of acoustic phonon frequencies of nonspherical nanoparticles

2006

We introduce an adapted method for calculating the acoustic vibrational frequencies of arbitrarily shaped nanoparticles to high precision. Molecular dynamics simulation results are tested against exact solutions for a free sphere, a hollow sphere and a spheroid. This permits theoretical predictions of the frequencies of peaks in low frequency Raman spectra. Our results demonstrate that vibrational frequencies can be calculated for a wide range of low frequency modes with accuracies on the order of a tenth of a percent.

Raman and theoretical study of the solvent effects on the sizable intramolecular charge transfer in the push-pull 5-(dimethylamino)-5'-nitro-2,2'-bit…

2006

In this paper, we analyze the degree of intramolecular charge transfer in a push-pull π-conjugated system, 5-(dimethylamino)-5'-nitro-2,2'-bithiophene, from changes in frequencies and relative intensities of its strongestRaman scatterings in a bunch of solvents with different polarities. Density functional theory (DFT) was used as a support of the experimental study. Solvent effects on the molecular and electronic structures and on the vibrational properties were estimated by performing B3LYP/6-31G** calculations within the framework of the polarized continuum model (PCM) developed by Tomasi. Calculations reveal that the molecule is highly polarized in the ground state and behaves as a very…

Hydrogen–carbon, carbon–carbon double rearrangement induced by proximity effect in alkyldiaryl- and triarylmethyl cations

1997

Dissociative charge transfer from highly excited Na Rydberg atoms to vibrationally excited Na2 molecules

2001

Abstract We report the observation of the vibrational dependence of dissociative charge transfer (DCT), Na2(X1Σg+, v″) + Na∗∗(nl) → Na− + Na + Na+, in a single Na/Na2 supersonic beam at low intrabeam collision energies (1.6 meV) using the STIRAP technique for selective vibrational excitation of Na2 in the electronic ground state and time-of-flight mass analysis of the ions. The efficiency of this process increases by about an order of magnitude in the range 13 ≤ v″ ≤ 22. Some perspectives are discussed regarding the implementation of a field-free ion-imaging technique for the detection of ions that will allow the direct determination of the kinetic energy distributions of product negative i…

Raman spectroscopy and crystal-field split rotational states of photoproducts CO and H2 after dissociation of formaldehyde in solid argon.

2012

Raman signal is monitored after 248 nm photodissociation of formaldehyde in solid Ar at temperatures of 9-30 K. Rotational transitions J = 2 ← 0 for para-H(2) fragments and J = 3 ← 1 for ortho-H(2) are observed as sharp peaks at 347.2 cm(-1) and 578.3 cm(-1), respectively, which both are accompanied by a broader shoulder band that shows a split structure. The rovibrational spectrum of CO fragments has transitions at 2136.5 cm(-1), 2138.3 cm(-1), 2139.9 cm(-1), and 2149 cm(-1). To explain the observations, we performed adiabatic rotational potential calculations to simulate the Raman spectrum. The simulations indicate that the splitting of rotational transitions is a site effect, where H(2) …

ZnO films grown by MOCVD on GaAs substrates: Effects of a Zn buffer deposition on interface, structural and morphological properties

2009

Abstract Integration of ZnO with the well-developed GaAs technology presents several aspects that need to be previously analyzed and considered. The large lattice mismatch between ZnO and GaAs and its different crystallographic structure lead to many structural defects. In addition, their potential chemical reactivity is another source of complexity and an academic challenge. Recently some interesting contributions on this subject have been carried out by Liu and co-workers. As an additional step to the knowledge of the ZnO/GaAs heterostructure, we have deepened on the study of the morphology and orientation of ZnO thin films grown by atmospheric pressure metal-organic chemical vapour depos…

Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in …

2000

The size-consistent self-consistent matrix dressing method has been applied on an open-shell single-configuration reference state. Once the reference state is converged, several low-lying roots can be obtained for the dressed configuration interaction (CI) matrices of appropriate symmetry. The CI matrices were built with a complete-active-space singles and doubles CI method in order to deal properly with multiconfiguration excited states. The vertical ionization and ionization–excitation transitions are obtained from the difference to the closed shell ground-state energy of the neutral molecule. The method has been applied to NH+3 and N+2 using atomic natural orbital basis sets and state-av…

<title>Level-crossing spectroscopy of the 7, 9, and 10D states of Cs in an external electric field</title>

2007

We discuss experimental and theoretical studies of coherent excitation of magnetic sublevels in n D states of cesium that cross in an external electric field. Crossings of mF magnetic sublevels of hyperfine F levels with ΔmF = ±2 lead to resonances in the linearly polarized laser induced fluorescence, while crossings with ΔmF = ±1 lead to resonances in the circularly polarized laser induced fluorescence. These resonances can be exploited to observe alignment to orientation conversion. From the level crossing signals it is possible to measure atomic properties, such as the tensor polarizability α2 and the hyperfine constant A . Alignment to orientation conversion involves the deformation of …

Electron impact mass spectra of chlorinated methyl propanoates

1982

The mass spectral fragmentations of all eleven chlorinated methyl propanoates have been studied. Deuterium labelling and metastable ion analysis were used to elucidate the fragmentation mechanism. The molecular ion peaks of all compounds are small, except methyl 3,3-dichloropanoate (38%). In most cases α-cleavage gives the base peak [COOCH3]+, and the loss of a chlorine atom from the molecular ion is characteristic of the 3-chloro, 3,3-dichloro and 3,3,3-trichloro compounds. Metastable ions showed the losses of small neutral molecules such as CH3OH, CH2CO, CO2 and CO from the [MCl]+ ion. α-Cleavage and the loss of Cl˙ gives an intense [MCOOCH3Cl]+˙ peak, which is the base peak in the spectr…

Inhibition of the precipitation of barium salts in sodium dodecyl sulfate/0.1 M HCl/n-pentanol microemulsions and liquid crystals

1989

Abstract The phase ternary diagram of the sodium dodecyl sulfate (SDS)/0.1 M HCl/n-pentanol system is studied. Three monophase regions were observed: water rich and n-pentanol rich microemulsions, and a liquid crystal. These media have a strong ability to control the rate of crystal growth of barium sulfate and barium dodecyl sulfate, the precipitation being totally inhibited in the liquid crystal region.