Dynamical stereochemistry of the hydrogen exchange reaction: A computational study

TY - JOUR

T1 - Dynamical stereochemistry of the hydrogen exchange reaction

T2 - A computational study

AU - Schechter, I.

AU - Levine, R. D.

PY - 1986/9

Y1 - 1986/9

N2 - The barrier for the hydrogen exchange reaction increases with the bend angle of H3. The implications for the dynamics of the reaction are explored on two levels. The static one uses the concept of a relaxed potential. This provides for a convenient, yet realistic representation. Itallows for the response of the molecule to the approaching atom. Among features made very evident by the relaxed potential is the possibility that hotH atoms can react by insertion. It also shows the widening of the cone of acceptance upon reagent vibrational excitation. On the dynamical level, classical trajectory computations are used to illustrate the dependence of the reactivity on the angle of attack and on the translational and vibrational excitation of the reagents. Detailed product distributions are generally not sensitive to the attack angle. An exception is the HD/H2 branching ratio in H + HD reactive collisions.

AB - The barrier for the hydrogen exchange reaction increases with the bend angle of H3. The implications for the dynamics of the reaction are explored on two levels. The static one uses the concept of a relaxed potential. This provides for a convenient, yet realistic representation. Itallows for the response of the molecule to the approaching atom. Among features made very evident by the relaxed potential is the possibility that hotH atoms can react by insertion. It also shows the widening of the cone of acceptance upon reagent vibrational excitation. On the dynamical level, classical trajectory computations are used to illustrate the dependence of the reactivity on the angle of attack and on the translational and vibrational excitation of the reagents. Detailed product distributions are generally not sensitive to the attack angle. An exception is the HD/H2 branching ratio in H + HD reactive collisions.

UR - http://www.scopus.com/inward/record.url?scp=84985383253&partnerID=8YFLogxK

U2 - 10.1002/kin.550180911

DO - 10.1002/kin.550180911

M3 - 文章

AN - SCOPUS:84985383253

SN - 0538-8066

VL - 18

SP - 1023

EP - 1045

JO - International Journal of Chemical Kinetics

JF - International Journal of Chemical Kinetics

IS - 9

ER -