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G2 study of triplet [H 4 , Si, P] + potential energy surface: Mechanism for reaction of P + ( 3 P) with silane
Author(s) -
Cruz Elso M.,
Lopez Xabier,
Sarobe Martín,
Cossío Fernando P.,
Ugalde Jesus M.
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19970115)18:1<9::aid-jcc2>3.0.co;2-u
Subject(s) - silane , chemistry , exothermic reaction , molecule , hydrogen atom , hydrogen bond , hydrogen , ion , silicon , kinetic energy , potential energy surface , computational chemistry , photochemistry , organic chemistry , alkyl , physics , quantum mechanics
Abstract A G2 search of the triplet [H 4 , Si, P] + potential energy surface (PES) was carried out, along with a study of a number of mechanisms for the reaction of the P + ( 3 P) ion with silane. The most stable isomer, which corresponds to the species resulting from transferring three hydrogen atoms from the silicon to the phosphorus atom, lies 67.3 kcal/mol below the reactants' level. The P + (SINGLE BOND)SiH 4 ion‐molecule complex also has remarkable stability, 20.4 kcal/mol. Bond properties were calculated and are discussed for all the stable species found on the PES. Various exothermic reaction paths were also fully characterized. The abstractions of a hydrogen molecule and a hydrogen atom, yielding species with P(SINGLE BOND)Si bonds, have comparable kinetic hindrance, although release of molecular hydrogen was found to be more exothermic. Finally, hydrogen and/or charge transfer reactions between P + ( 3 P) and silane are also discussed. © 1997 by John Wiley & Sons, Inc.