Kim, KH Lee, YS Moon, JH Kim, Y Jeung, GH 2024-01-21T09:41:57Z 2024-01-21T09:41:57Z 2021-09-01 2002-11-08 0021-9606 https://pubs.kist.re.kr/handle/201004/139054 Multiconfiguration self-consistent-field and configuration interaction calculations of the potential energy surfaces were performed for the mildly exoergic reaction, Ti+NO-->TiO+N and the largely exoergic reaction, Ti+O-2-->TiO+O. The end-on approach appears to be most efficient for the Ti+NO reaction, while the side-on one is favored for the Ti+O-2 reaction. Both reactions have activation barriers in the initial collision phase. Two stable forms of the intermediates were found for the first reaction in agreement with a recent density functional study, which can be represented as NTiO with an obtuse NTiO angle and Ti[NO] with an acute NTiO angle. The former isomer is calculated to be more stable than the latter. Similarly, two stable isomers were found for the second reaction, namely OTiO and Ti[O-2], the former being more stable than the latter. We describe here the general shape of the potential energy surfaces involving these intermediates and their implication on reaction mechanism. The electron transfer from the metal atom to the ligand occurs at short intermolecular distances. (C) 2002 American Institute of Physics. English AMER INST PHYSICS LASER-ABLATED SCANDIUM TRANSITION-METAL ATOMS GROUP IIIB ATOMS CHEMILUMINESCENT REACTIONS CROSSED-BEAM TITANIUM STATE O-2 SCO N2O Theoretical study of the Ti+(NO, O-2)-> TiO+ (N, O) reactions Article 10.1063/1.1510119 1 JOURNAL OF CHEMICAL PHYSICS, v.117, no.18, pp.8385 - 8390 JOURNAL OF CHEMICAL PHYSICS 117 18 8385 8390 scie scopus 000178990700026 2-s2.0-0037044969 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article LASER-ABLATED SCANDIUM TRANSITION-METAL ATOMS GROUP IIIB ATOMS CHEMILUMINESCENT REACTIONS CROSSED-BEAM TITANIUM STATE O-2 SCO N2O