Atom-Diatom

Hutson J M and Howard B J 1980 Spectroscopic properties and potential surfaces for atom-diatom van der Waals molecules Mol. Phys. 41 1123... 

Let us continue with the atom-diatom collinear collision model, this time allowing for the possibility of the reaction A -r BC —> AB -i- C. We first introduce mass-scaled coordinates, as these are especially convenient to describe rearrangements, using... 

Kaye J A and Kuppermann A 1988 Mass effect in quantum-mechanical collision-induced dissociation in collinear reactive atom diatomic molecule collisions Chem. Phys. 125 279-91... 

Miller W H 1970 Semiclassical theory of atom-diatom collisions path integrals and the classical S matrix J. Chem. Phys. 53 1949-59... 

The reaction of an atom with a diatomic molecule is the prototype of a chemical reaction. As the dynamics of a number of atom-diatom reactions are being understood in detail, attention is now being turned to the study of the dynamics of reactions involving larger molecules. The reaction of Cl atoms with small aliphatic hydrocarbons is an example of the type of polyatomic reactions which are now being studied [M, 72, 73]. 

Neuhauser D and Baer M 1989 The application of wavepackets to reactive atom-diatom systems a new approach J. Chem. Phys. 91 4651... 

Gases are formless fluids that expand to occupy the space enclosure in which they are confined. They are atomic, diatomic, or molecular in nature, as opposed to droplets or particles, which are made up of millions of atoms or molecules. 

J.D. Morgan 111, in Numerical determination of the electronic structure of atoms, diatomic and polyatomic molecules. M. Defranceschi and J. Delhalle Eds., (Kluwer, Dordrecht (1989) p. 49... 

J.G. Fripiat, M. Defranceschi, J. Delhalle in Numerical Determination of the Electronic Structure of Atoms. Diatomic and Polyatomic Molecules. M.Defranceschi, J. Delhalle (eds), NATO-ASI Series C vol. 271, Kluwer Academic Publishers, Dordrecht, 1989, pp. 245-250... 

Accurate quantum reaction theory has been achieved for the simplest possible chemical reaction system atom-diatom reactions A + BC — AB + C, AC + B.3 5 In particular, for three decades, rigorous and detailed quantum calculations in three-dimensions have been carried out for the... 

Baer, M. Adiabatic and diabatic representations for atom-diatom collisions Treatment of the three-dimensional case, Chem.Phys., 15 (1976), 49-57... 

Atom) (Diatomic (Diatomic (Atom) molecule) molecule)... 

KIE s on the Simplest Chemical Reaction (Hydrogen Atom + Diatomic Hydrogen)... 

For an atom-diatom collision the initial wavepacket, in body-fixed coordinates, is defined as [47,133]... 

We now turn our attention to the interaction of an atom with a diatomic molecule. We consider three examples (i) Ar-HF, which is a traditional weakly bound system with a binding energy De(Ar-HF) of just 211 cm- (0.6 kcal/mol) (ii) H-CO", which is also weakly bound, Dg(H-CO ) = 8 kcal/mol, but results in large changes in the CO distance and (Hi) H-CO, a molecule whose bond strength is intermediate between the other atom-diatom systems considered and more traditional, strongly bound molecules (the H-CO bond strength is Just 19 kcal/mol). 

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