in the present work, dft calculations are employed to obtain the optimized structures of 4-acyl pyrazolone tautomers (19 tautomers) using b3lyp/6-311++g** calculations. inaddition, molecular parameters, ir frequencies and relative energies are extracted for alltautomers. the existence of aromatic ring, keto tautomer (versus enol tautomer), n-h bond(versus c-h bond) and c=n double bond (versus n...

We use ab initio molecular dynamics simulation to calculate the dipole moment of water molecules in one-dimensional hydrogen bonded chains in narrow pores. The electronic charges are partitioned among the water molecules using maximally localized Wannier functions. For water molecules confined to the interior of a carbon nanotube we find an average dipole moment of about 2.7 D, almost 10 % lowe...

Ab initio simulations of aqueous hydroxide are performed to study the structure and polarization of water molecules in the first solvation shell. Polarization is found to depend on the configuration of the hydrogen-bond (HB) donors. In the most common case of four HB donors, the dipole moment of water molecules is much larger than those in the first shell of monovalent ions. When there are only...

The Dopamine has been studied theoretically at the B3LYP/6-31G* level were performed in gasphase. We calculated physical parameters like atomic charges, energy (=>), asymmetry parameter(?), chemical shift @iso, dipole moment and isotropic NMR determinant and in this work we usedGaussian 03 at NMR and calculation by using B3LYP methods with 6-31G* basis set.

Line strengths have been calculated in the form of Einstein A coefficients and f-values for a large number of bands of the A2Π–X2Σ+ and B2Σ+–X2Σ+ systems and rovibrational transitions within the X2Σ+ state of CN using Western’s pgopher program. The J dependence of the transition dipole moment matrix elements (the Herman–Wallis effect) has been taken into account. Rydberg–Klein–Rees potential en...

It is well known that intense laser beams, when tuned near to a resonance, will often break up into an unpredictable distribution of hot spots and filaments. This beam breakup and filament formation is initiated by self-focusing, which, in turn, is caused by the intensitydependent refractive index [1]. In this Letter we show experimental results that demonstrate, at least for the near-ideal con...