Reactants

GAPHYOR describes various reactants which can be either :

An atom or a molecule in any ground, ionized and excited state : "standard reactant".
An elementary particule like a photon or a neutron.
A special reactant to describe :
- A surface.
- A cluster.
- An isoelectronic series.

Standard reactants

Standard reactants are atoms or small molecules. They are described by the following fields :

formula : the chemical formula.

ionization : the state of ionization of the reactant with the possible values :

 
0		neutral
+		singly charged positive ion
2+ ... 99+	positive ion with 2... 99 charges
n+		unspecified charge positive ion
2- ... 9-	negative ion with 2... 9 charges
n-		unspecified charge negative ion

excitation : the state of excitation exhibited by a chain of characters built from the elementary characters n, p, r, v, *, m, y, z, ? with the meanings :

 
n		isotopic effect
p		polarized reactant
r		rotational excitation
v		vibrational excitation
*		electronic excitation
m		metastable state
y		Rydberg state
z		collective excitation
?		unspecified excitation

internal structure : specifies some aspects of the structure of the reactant like holes in inner shells, electrons replaced by a mu meson. It is a chain of characters built from the following elementary ones :
```
K		hole in K shell
L		hole in L shell
H		hole in unspecified shell
MU		electron replaced by a mu meson
1, 2...		multiplicity of terms above
```
To avoid complexity induced by unusual cases, the detailed stucture of inner shells is given only for atoms having 1, 2, or 3 holes with no more than two in the same shell.
multiplicity of the reactant : When a same reactant is multiple, it is written only once and the number "n" written before the formula specifies its multiplicity. One can even write an unspecified multiplicity as 'n' (e.g. for multiphotonic effects).

Elementary particules

Electrons, photons, fields, ... are considered in GAPHYOR as particles :

e		electron
hv		photon
mu		meson mu (Mu designates the Muonium atom)
neu		neutron
ef		electric field
bf		magnetic field
emf		electromagnetic field
M		unspecified reactant

The mu meson is just a heavy electron ; muonic collisions are then put in section 3 (electronic collision3).

Special reactants

Special reactants enables to include the four following domains extending in some way the usual scope of GAPHYOR :

Iso-electronic series

An iso-electronic series : the helium series from Z=2 (Li) to Z=10 (Ne) is written as follows :

Aa(He) Z(02-12)

Clusters

A cluster is a big molecule including a group of identical atoms or small molecules ("motif") usually bound to a core which may be itself a small molecule or an atom. The core is written first, followed by the "motif" between brackets and the possible global ionization and excitation, as for examples :

(He)(H2O)3 +
(He)(H2O)3(H3N)4 +
(C)60 *

Note that in the second case there are two motifs while in the third one there is no core.

Gas-Surface interactions

In gas-surface interactions the surface is noted as :

(Cu)s solid copper
(Fe-Ni)s alloy with Fe and Ni (Fe dominant)
(SiO2)s molecular solid
(O)a(Si-Ge)s adsorbed atom or molecule on solid

Instead of using the notation 's' which specifies that the reactant is a surface, the structure of the surface may be roughly described with the notation :

g amorphous solid (like glass)
m mono-crystal
p poly-crystalline solid
l liquid

Multicharged ions

Even though positive ions of charges 3+, 4+, ..., 99+ and 2-, 3-, ... are described with the same notations as for standard reactants, they are considered for the GAPHYOR Handbook edition as special data.

						   last modify September, 25, 1995