نتایج جستجو برای: sagdeev potential
تعداد نتایج: 1067821 فیلتر نتایج به سال:
A detailed experimental and theoretical study of the femtosecond A-band photodissociation of CH(3)I.
The real time photodissociation dynamics of CH(3)I from the A band has been studied experimentally and theoretically. Femtosecond pump-probe experiments in combination with velocity map imaging have been carried out to measure the reaction times (clocking) of the different (nonadiabatic) channels of this photodissociation reaction yielding ground and spin-orbit excited states of the I fragment ...
We present a combined theoretical and experimental study of ultrafast wave-packet dynamics in the dissociative ionization of H_{2} molecules as a result of irradiation with an extreme-ultraviolet (XUV) pulse followed by an infrared (IR) pulse. In experiments where the duration of both the XUV and IR pulses are shorter than the vibrational period of H_{2};{+}, dephasing and rephasing of the vibr...
Decision taking is discussed in the context of the role it may play for various types of agents, and it is contrasted with action determination. Some remarks are made about the role of decision taking and action determination in the ongoing debate concerning the reverse polder development of the hertogin Hedwige polder.
We study a mechanism by which a symmetry-allowed conical intersection is converted to an avoided crossing by external breaking of symmetry. With full quantum dynamics on coupled ab initio potential energy surfaces for an NO(2) molecule under a phase controlled far-infrared femtosecond pulse field, we demonstrate that symmetry breaking thus-introduced can indeed convert the conical intersection ...
The singlet, open-shell singlet and triplet potential energy surfaces (PES) for the peroxo state of a catalytic functional tyrosinase model have been investigated by density functional theory calculations. The broken-symmetry solution exhibits considerable stabilisation over the whole PES but the importance of the triplet state is unravelled as well.
We study the potential energy surface (PES) sampled by a liquid modeled via the widely studied extended simple point charge (SPC/E) model for water. We characterize the curvature of the PES by calculating the instantaneous normal mode (INM) spectrum for a wide range of densities and temperatures. We discuss the information contained in the INM density of states, which requires additional proces...
The hardness profile as a tool to detect spurious stationary points in the potential energy surface.
In the present work, we have computed the energy and hardness profiles for a series of inter and intramolecular conformational changes at several levels of calculation. All processes studied have in common the fact that the choice of a weak methodology or a poor basis set results in the presence of spurious stationary points in the energy profile. At variance with the energy profiles, the hardn...
We investigate the collective properties of particles in a 2D experimental system which consists of a bi-disperse mixture of colloidal particles confined at an air/water interface. We find a direct correlation between structure and dynamical heterogeneities in this system: particles belonging to locally ordered structures have lower potential energy and are slower than other particles. In a mor...
Technology innovations continue to be one of the greatest drivers of economic growth. Realizing the value of such innovations, however, requires substantial follow-on investments in development and commercialization. The value of these investments depends on not only the demand, but also actions by potential competitors, which are uncertain at the time of the investment. This uncertainty create...
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