The Potential Energy Surface of (NH3)2

Reaction Dynamics of NH2+OH on an Interpolated Potential Energy Surface

QCT calculations were performed to study the behavior of energized NH2OH formed by association collision of NH2 radical with OH radical. A potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. H2O, HON, HNO, NH3, O, H2NO, cis or trans-HONH, and H products and two vibrationally energized NH2OH and NH3O adducts were obs...

بررسی سینتیک و سازوکار سنتز NH3 بر سطح کاتالیستهای مدل Fe(100) و K/Fe(100)

  In this investigation kinetics and mechanism of NH3 synthesis over Fe(100) and K/Fe(100) model catalysts have been studied. In this context, adsorption kinetics of both N2/Fe (100) and H2/Fe (100)systems is initially investigated. By using statistical mechanic approach, we have determined the adsorption coefficient for N2 and H2 molecules as well as transition probability of different states ...

Analysis of the potential energy surface of Ar–NH3

A variationally computed line list for hot NH3

We present ‘BYTe’, a comprehensive ‘hot’ line list for the ro-vibrational transitions of ammonia, NH3, in its ground electronic state. This line list has been computed variationally using the program suite TROVE, a new spectroscopically determined potential energy surface and an ab initio dipole moment surface. BYTe, is designed to be used at all temperatures up to 1500 K. It comprises 1138 323...

Collision-induced desorption of ammonia chemisorbed on Ptˆ111‰: From direct measurement of the threshold energy to determination of the surface–adsorbate bond strength

We report the desorption of a chemisorbed polyatomic adsorbate from a transition metal surface by a beam of neutral, energetic Ar atoms. From direct measurement of the threshold energy for collision-induced desorption we calculate the surface–adsorbate bond energy. The absolute cross sections for NH3 desorption at one-quarter of a monolayer coverage were measured for Ar beam energies up to ;3 e...