Potential energy surfaces for the photochemical reactions Ca-*+H-2 -> CaH+H

Cited 8 time in webofscience Cited 0 time in scopus
  • Hit : 468
  • Download : 0
Six (1)A(') potential energy surfaces of the Ca+H-2 system have been calculated using an effective-core potential and a core-polarization potential for Ca. Large configuration interactions were performed to ensure accurate energies and wave functions. The 2 (1)A(') surface, made from Ca(4s3d, D-1), has a very stable intermediate, and crosses with the ground state (1 (1)A(')) potential energy surface in C-2v geometry. A diabatic coupling between these two can result in the CaH product. Three potential surfaces originating from Ca(4s3d, D-1) and two potential surfaces originating from Ca(4s4p, P-1) are well separated at low energy region, suggesting that the reaction product CaH from the Ca(4s4p, P-1) state via nonadiabatic transition to the Ca(4s3d, D-1) surface is very unlikely. Other possible routes of producing CaH from the Ca(4s4p, P-1) state also appear quite improbable in the single collision process. The wave function analysis does not show any sign of electron transfer from the metal atom to the hydrogen molecule in the reactant stage, which implies that the harpooning model does not apply to this reaction. (C) 2002 American Institute of Physics.
Publisher
AMER INST PHYSICS
Issue Date
2002-01
Language
English
Article Type
Article
Keywords

ROTATIONAL STATE DISTRIBUTION; TOTAL CROSS-SECTIONS; MG + H2; CS(7P)+H2-> CSH+H REACTION; COLLISION DYNAMICS; EXCITED POTASSIUM; HYDROGEN MOLECULE; H-2; PRODUCT; DISPOSAL

Citation

JOURNAL OF CHEMICAL PHYSICS, v.116, no.2, pp.589 - 593

ISSN
0021-9606
URI
http://hdl.handle.net/10203/83384
Appears in Collection
CH-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 8 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0