: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Precambrian geology of China

We show that the Raman scattering technique can give complete structural information for one-dimensional systems, such as carbon nanotubes. Resonant confocal micro-Raman spectroscopy of an (n,m) individual single-wall nanotube makes it possible to assign its chirality uniquely by measuring one radial breathing mode frequency omega(RBM) and using the theory of resonant transitions. A unique chirality assignment can be made for both metallic and semiconducting nanotubes of diameter d(t), using the parameters gamma(0) = 2.9 eV and omega(RBM) = 248/d(t). For example, the strong RBM intensity observed at 156 cm(-1) for 785 nm laser excitation is assigned to the (13,10) metallic chiral nanotube on a Si/SiO2 surface.

Structural (n,m) determination of isolated single wall carbon nanotubes by resonant Raman scattering

Phanerozoic tectonics of the South China Block: Key observations and controversies

Late Jurassic–Cenozoic reconstructions of the Indonesian region and the Indian Ocean

Mesozoic tectonic evolution of the Southeast China Block: New insights from basin analysis

Middle to late Jurassic felsic and mafic magmatism in southern Hunan province, southeast China: Implications for a continental arc to rifting

Where was South China in the Rodinia supercontinent? Evidence from U-Pb geochronology and HF isotopes of detrital zircons

Low-degree melting of a metasomatized lithospheric mantle for the origin of Cenozoic Yulong monzogranite-porphyry, east Tibet: Geochemical and Sr Nd Pb Hf isotopic constraints

Carbonated mantle sources for Cenozoic intra-plate alkaline basalts in Shandong, North China

Shao-Yong Jiang

Papers

Mesozoic tectonic evolution of the Southeast China Block: New insights from basin analysis

Middle to late Jurassic felsic and mafic magmatism in southern Hunan province, southeast China: Implications for a continental arc to rifting

Where was South China in the Rodinia supercontinent? Evidence from U-Pb geochronology and HF isotopes of detrital zircons

Low-degree melting of a metasomatized lithospheric mantle for the origin of Cenozoic Yulong monzogranite-porphyry, east Tibet: Geochemical and Sr Nd Pb Hf isotopic constraints

Carbonated mantle sources for Cenozoic intra-plate alkaline basalts in Shandong, North China