[reaction: see text]. Oxazolidinone-functionalized enecarbamates show contrasting behavior upon oxidation by singlet oxygen and by ozone. The observed stereoselectivity difference indicates that the oxidation with ozone is subject to classic steric effects, whereas the very high selectivity in the photooxidation with singlet oxygen is derived from vibrational deactivation.

it has been revealed that the surface stress effect plays an important role in the mechanical behavior ofstructures (such as bending, buckling and vibration) when their dimensions are on the order ofnanometer. in addition, recent advances in nanotechnology have proposed several applications fornanoscale shells in different fields. hence, in the present article, within the framework of surfaceel...

A frozen-rotor approximation is formulated for the mixed quantum/classical theory of collisional energy transfer and ro-vibrational energy flow [M. Ivanov and D. Babikov, J. Chem. Phys. 134, 144107 (2011)]. Numerical tests are conducted to assess its efficiency and accuracy, compared to the original version of the method, where rotation of the molecule in space is treated explicitly and adiabat...

A computational approach to describe the energy relaxation of a high-frequency vibrational mode in a fluctuating heterogeneous environment is outlined. Extending previous work [H. Fujisaki, Y. Zhang, and J. E. Straub, J. Chem. Phys. 124, 144910 (2006)], second-order time-dependent perturbation theory is employed which includes the fluctuations of the parameters in the Hamiltonian within the vib...

Laser-induced fluorescence spectra reveal the internal energy distributions of SrF(X S) formed in the reactions of electronically excited Sr(P1) with various unsaturated fluorohydrocarbons, i.e., CHFvCH2 , CF2vCH2 , CHFvCHF, and C6H5F. The internal energy distribution of the ground state diatomic product typically shows less vibrational excitation, without inversion, and somewhat lower rotation...

This paper develops the theory of vibrational control Of "lhJear time Systems with arbitrarily large but bounded delay. theory for fast Oscillating, differential delay equations is presented and then applied to vibrational control. conditions B1p given which ensure the e*ne ot parametric vibrations that stabilize nonlinear time lag systems. Transient behavior is also discussed. Illustrative exa...

A time-domain method for calculating vibrational band profiles that simultaneously takes into account both the diagonal frequency modulations (of individual oscillators in the system) and the off-diagonal (intermolecular) vibrational coupling is developed and applied to the OH stretching band of liquid water (neat liquid H2O). It is shown that the calculated spectral features of both the isotro...

Random interactions are used to investigate to what extent the low-lying behavior of even-even nuclei depend on particular nucleon-nucleon interactions. The surprising results that were obtained for the interacting boson model, i.e. the dominance of ground states with L = 0 and the occurrence of both vibrational and rotational structure, are interpreted and explained in terms of a mean-field an...

A very rare area negative thermal expansion phenomenon is observed in a newly discovered alkali beryllium borate LiBeBO3, which is characterized by [BeBO3]∞ double layers intraconnected by edge-sharing BeO4 tetrahedra. This unusual thermal behavior is attributed to the combined vibrational effects of the abnormal Be-O structures and Li(+) cations.

Ab initio Hartree–Fock and MP2 calculations of the longitudinal ~hyper!polarizability—including the static electronic, static zero-point vibrational average ~ZPVA!, and pure vibrational ~static and dynamic! contributions—have been carried out on a set of seven typical medium size conjugated nonlinear optical ~NLO! molecules. The ZPVA is obtained through first-order in mechanical plus electrical...