Methyl benzoate is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of Methyl benzoate are calculated on different level (MP2, SCS, CCSD(T) with varying basis sets) ab initio PESs using the vibrational self-consistent field (VSCF) method and its correlation corrected extensions. Dual level schemes, ...

Vibrational spectroscopy has continued use as a powerful tool to characterize ionic liquids since the literature on room temperature molten salts experienced the rapid increase in number of publications in the 1990's. In the past years, infrared (IR) and Raman spectroscopies have provided insights on ionic interactions and the resulting liquid structure in ionic liquids. A large body of informa...

Spectroscopy is the study of the interaction between radiation and matter as a function of wavelength. Theoretical vibrational spectroscopy has been discussed in this paper. In this paper, various approximations for solving Schrödinger Equation have been discussed. Ab-initio methods and DFT methods, various basis set have been discussed in details.

A breakdown of the standard Watson-type rotational Hamiltonian was suggested for a molecule with H2XYZ structure [Š. Urban and K. M. T. Yamada, J. Mol. Spectrosc. 160, 279–288 (1993)] . This breakdown is due to a near-resonant interaction between the ground state rotational levels and rotational levels in an excited vibrational state. This interaction has been observed in the excited electronic...

In thymine (T) and 5-bromouracil (BrU) the excitation of the lowest electronic states and vibrational excitation using EEL spectroscopy (0–100 eV) with angular analysis is reported. In the two molecules the singlet electronic states have been found blue-shifted by about 0.3 eV compared to the UV–Vis absorption results. Evidence has been found of triplet states at 3.6 eV for T and 3.35 eV for Br...

The spin polarization parameters A and 5, the cross section c and the angular distribution parameter p in outer shell photoemission from HBr were measured in the resonance region of electronic autoionization between the HBr' X 'n and HBr+ A 5' thresholds using photoelectron spectroscopy with circularly polarized synchrotron radiation. In this region the photoelectron spectra display pronounced ...

Fourier transform infrared difference spectroscopy (FTIR DS) has been widely used to study the structural details of electron transfer cofactors (and their binding sites) in many types of photosynthetic protein complexes. This review focuses in particular on work that has been done to investigate the A₁cofactor in photosystem I photosynthetic reaction centers. A review of this subject area last...

Articles you may be interested in A versatile apparatus for time-resolved photoemission spectroscopy via femtosecond pump-probe experiments Rev. Rotational Raman spectroscopy of ethylene using a femtosecond time-resolved pump-probe technique Studies of electron transfer in NaI with pump–probe femtosecond photoelectron spectroscopy We have incorporated a classical treatment of molecular rotation...

At room temperature, cobalt oxide cations directly convert methane to methanol with high selectivity but very low efficiency. Two potential intermediates of this reaction, the [HO-Co-CH(3)](+) insertion intermediate and [H(2)O-Co=CH(2)](+) aquo-carbene complex are produced in a laser ablation source and characterized by electronic and vibrational spectroscopy. Reaction of laser-ablated cobalt c...

Femtosecond time-resolved spectroscopy in polyatomic systems investigated by velocity-map imaging and high-order harmonic generation presented by David STÄDTER Revealing the underlying ultrafast dynamics in molecular reaction spectroscopy demands state-of-the-art imaging techniques to follow a molecular process step by step. Femtosecond time-resolved velocity-map imaging is used to study the ph...