We explore the N-H stretching vibrations of adenosine-thymidine base pairs in chloroform solution with linear and nonlinear infrared spectroscopy. Based on estimates from NMR measurements and ab initio calculations, we conclude that adenosine and thymidine form hydrogen bonded base pairs in Watson-Crick, reverse Watson-Crick, Hoogsteen, and reverse Hoogsteen configurations with similar probabil...

This work contains studies in theoretical and computational spectroscopy of methanol, partially deuterated silane, and bismutine. Vibrational spectra of methanol have been simulated in the fundamental, first C-H stretching overtone, and O-H stretching overtone regions using both normal and local mode models. A vibration-torsion local mode model based on curvilinear internal coordinates has been...

Ultrafast vibrational dynamics of cyclic hydrogen bonded dimers and the underlying microscopic interactions are studied in temporally and spectrally resolved pump-probe experiments with 100 fs time resolution. Femtosecond excitation of the O-H and/or O-D stretching mode gives rise to pronounced changes of the O-H/O-D stretching absorption displaying both rate-like kinetic and oscillatory compon...

Natural single-crystal specimens of the herderite-hydroxylherderite series from Brazil, with general formula CaBePO4(F,OH), were investigated by electron microprobe, Raman, infrared and near-infrared spectroscopies. The minerals occur as secondary products in granitic pegmatites. Herderite and hydroxylherderite minerals show extensive solid solution formation. The Raman spectra of hydroxylherde...

The isolated group 4 metal oxydifluoride molecules OMF(2) (M = Ti, Zr, Hf) with terminal oxo groups are produced specifically on the spontaneous reactions of metal atoms with OF(2) through annealing in solid argon. The product structures and vibrational spectra are characterized using matrix isolation infrared spectroscopy as well as B3LYP density functional and CCSD(T) frequency calculations. ...

Gaseous HgH2, CdH2, and ZnH2 molecules were synthesized by the direct gas-phase reaction of excited mercury, cadmium, and zinc atoms with molecular hydrogen. The molecules were identified by their high-resolution infrared emission spectra, and the metal-hydrogen bond lengths were determined from the rotational analysis of the antisymmetric stretching fundamental bands.

We have investigated infinitely long, monostrand Pt nanowires theoretically, and found that they exhibit Hund’s rule magnetism. We find a spin moment of 0.6 μB per atom, at the equilibrium bond length. Its magnetic moment increases with stretching. The origin of the wire magnetism is analyzed and its effect on the conductance through the wire is discussed.

Configurational atomistic forces contribute to the configurational mechanics (i.e. non-equilibrium) problem that determines release of total potential energy an system upon variation positions relative initial atomic configuration. These drive energetically favorable irreversible re-organizations material body, and thus characterize tendency crystalline defects propagate. In this work, we provi...

Laser-ablated Th atoms react with BF(3) during condensation in excess argon at 6 K to form the first actinide borylene (FB=ThF(2)) and actinide-boron multiple bond. Three new product absorptions in the B-F and Th-F stretching regions of matrix infrared spectra are assigned to FB=ThF(2) from comparison to theoretically predicted vibrational frequencies.

We explain the anomalous doping dependence of zone boundary (π, 0) and (π, π) bond-stretching phonons in La2−δSrδCuO4 in the range 0 < δ < 0.35. Our calculations are based on a theory for the density response of doped Mott-Hubbard insulators.