Wavepacket dynamical study of H-atom tunneling in catecholate monoanion: the role of intermode couplings and energy flow.

We present a study of H-atom tunneling in catecholate monoanion through wavepacket dynamical simulations. In our earlier study of this symmetrical double-well system [, 2022, , 10887], a limited number of transition state modes were identified as being important for the tunneling process. These include the imaginary frequency mode , the CO scissor mode , and the OHO bending mode .

Multidimensional H-atom tunneling in the catecholate monoanion.

We present the catecholate monoanion as a new model system for the study of multidimensional tunneling. It has a symmetrical O-H double-well structure, and the H atom motion between the two wells is coupled to both low and high frequency modes with different strengths. With a view to studying mode-specific tunneling in the catecholate monoanion, we have developed a full (33) dimensional potential energy surface in transition state (TS) normal modes using a Distributed Gaussian Empirical Valence Bond (DGEVB) based approach.

Effect of silver on the phase transition and wettability of titanium oxide films.

The effect of silver on the phase transition and microstructure of titanium oxide films grown by pulsed cathodic arc had been investigated by XRD, SEM and Raman spectroscopy. Following successive thermal annealing up to 1000 °C, microstructural analysis of annealed Ag-TiO2 films reveals that the incorporation of Ag nanoparticles strongly affects the transition temperature from the initial metastable amorphous phase to anatase and stable rutile phase. An increase of silver content into TiO2 matrix inhibits the amorphous to anatase phase transition, raising its temperature boundary and, simultaneously reduces the transition temperature to promote rutile structure at lower value of 600 °C.