A THEORETICAL-STUDY ON THE ELECTRON-EXCHANGE MECHANISM IN THE CF3H-3)-]CF3-ASTERISK+H+AR REACTION(AR(P)

Authors
TAKAHASHI H OHOYAMA H KASAI T KUWATA K NAKANO M YAMAGUCHI K
Citation
H. Takahashi et al., A THEORETICAL-STUDY ON THE ELECTRON-EXCHANGE MECHANISM IN THE CF3H-3)-]CF3-ASTERISK+H+AR REACTION(AR(P), Chemical physics letters, 224(5-6), 1994, pp. 445-450
Citations number
12
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
224
Issue
5-6
Year of publication
1994
Pages
445 - 450
Database
ISI
SICI code
0009-2614(1994)224:5-6<445:ATOTEM>2.0.ZU;2-N
Abstract
The orientational dependence of the exterior electron densities was ca lculated by ab initio RHF method in the CF3H+Ar(3p)-->CF3 + H + Ar re action to account for the electron-exchange mechanism. The results sho wed that the 6a1 orbital of CF3H is responsible for the two reactive s ites on the molecular axis and the 1a2 orbital for the side-on reactiv e site, confirming a close relationship between the spatial distributi on of the molecular orbitals and the shape of opacity function.