Manifestation of external field effect in time-resolved photo-dissociation dynamics of LiF

The photo-dissociation dynamics of LiF is investigated with newly constructed accurate ab initio potential energy curves （PECs） using the time-dependent quantum wave packet method. The oscillations and decay of the wave packet on the adiabats as a function of time are given, which can be compared with the femtosecond transition-state （FTS） spectroscopy. The photo-absorption spectra and the kinetic-energy distribution of the dissociation fragments, which can exhibit the vibration-level structure and the dispersion of the wave packet, respectively, are also obtained. The investigation shows a blue shift of the band center for the photo-absorption spectrum and multiple peaks in the kinetic-energy spectrum with increasing laser intensity, which can be attributed to external field effects. By analyzing the oscillations of the wave packet evolving on the upper adiabat, an approximate inversion scheme is devised to roughly deduce its shape.

Modeling Photo-dissociation Dynamics of HBr＋ by Vibrational Wave-packet Formalism

Photo dissociation dynamics of diatomic molecular ion HBr＋ interacting with ultra fast laser pulses of different envelop function has been presented both in zero and non zero temperature environment. The calculations pertain primarily to the ground electronic state of the molecular ion HBr＋. The used potential of HBr＋ is calibrated with the help of the ab initio theoretical calculation at the CCSD/6-311＋＋G（3df, 2pd） level and then fitted with appropriate Morse parameters. The numerical bound states vibrational eigenvalues obtained by the time independent Fourier Grid Hamiltonian method have been compared with analytical values of the fitted Morse potential. The effect of temperature, pulse envelops function, and light intensity on the dissociation process has been explored.

Hydrogen Production by Selective Photo-dissociation of Water in Aqueous Colloidal Nano-particles of Doped Iron (Ⅲ) Oxides Semiconductors

Homogenous and heterogeneous production of hydrogen via photo-dissociation of water has been achieved with visible range solar radiation without any external potential at room temperature. Potassium ferrocyanide as a solvated-electron supplier and electron exchanger in basic buffers was used as a homogenous media for hydrogen production. Aqueous colloidal solutions of p-type Fe2O3 doped with MgO （Fe1.8Mg0.2O3） or with ZnO （Fe1.9Zn0.1O3） suspensions in ferrocyanide solutions were used as heterogeneous media for hydrogen generation by reduction of ferricyanide. The effects of the hole-scavengers such as oxo-anions and solvated-electron- suppliers were investigated. Results showed that Fe2O3 doped with ZnO was more efficient than that doped with MgO. The studies also showed that the aqueous nano-systems we used retained their stability as indicated by the reproducibility of their photocatalytic activities. Solar radiated assemblies of doped Fe2O3/[Fe（CN）6]4^- sustained cyclic systems for continuous hydrogen production.

Time-dependent approach to the double-channel dissociation of the NaCs molecule induced by pulsed lasers

The dynamics of the double-channel dissociation of the NaCs molecule is investigated by using the time-dependent wave packet （TDWP） method with the ＂split operator-Fourier transform＂ scheme. At a given wavelength and intensity of laser pulse, the population of each state changing with time is obtained. The photo-absorption spectra and kinetic- energy distribution of the dissociation fragments, which exhibit vibration-level structure and dispersion of the wave packet, respectively, are also obtained. The results show that by increasing the laser intensity, one can find not only the band center shift of the photo-absorption spectrum, but also the change of the fragment energy. The appearance of the diffusive band in the photo-absorption spectrum and the multiple peaks in the kinetic-energy spectrum can be attributed to the effects of the predissoeiation limit and the external field.

Combined collision-induced dissociation and photo-selected reaction monitoring mass spectrometry modes for simultaneous analysis of coagulation factors and estrogens

Oral estrogens are directly associated with changes in plasma levels of coagulation proteins. Thus, the detection of any variation in protein concentrations due to estrogen contraceptives, by a simultaneous analysis of both coagulation proteins and estrogens, would be a very informative tool. In the present study, the merit of photo-selected reaction monitoring （SRM）, a new analytical tool, was evaluated towards estrogens detection in plasma. Then, SRM and photo-SRM detection modes were combined for the simultaneous analysis of estrogen molecules together with heparin co-factor and factor XIIa, two proteins involved in the coagulation cascade. This study shows that photo-SRM could open new multiplexed analytical routes.

Ionization and Dissociation of Benzene and Aniline under Deep Ultraviolet Laser Irradiation

We report a study on photo-ionization of benzene and aniline with incidental subsequent dissociation by the customized reflection time-of-flight mass spectrometer utilizing a deep ultraviolet 177.3 nm laser.Highly efficient ionization of benzene is observed with a weak C4H3+fragment formed by undergoing disproportional C-C bond dissociation.In comparison,a major C5H6+·fragment and a minor C6H6+·radical are produced in the ionization of aniline pertaining to the removal of CNH·and NH·radicals,respectively.First-principles calculation is employed to reveal the photo-dissociation pathways of these two molecules having a structural difference of just an amino group.It is demonstrated that hydrogen atom transfer plays an important role in the cleavage of C-C or C-N bonds in benzene and aniline ions.This study is helpful to understand the underlying mechanisms of chemical bond fracture of benzene ring and related aromatic molecules.