Chemical Reaction Topology Theory (II)
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Abstract
Define the wave function on the reaction path
σ:0,1→R (R is the atomic configuration space) as
ψ(σ, r) (t, r)=ψ (σ(t), r), t ∈0, 1 (r is the electronic coordinates)
It is proved that the homotopy claases ψσ of the reaction path wavefunctions (functional of reaction pathes) (RPW) are the same as the reaction path homotopy classes, namely, ifσ1∩σ2=ω, then ψσ1 ∩σ2=ω, here ψσ is defined as
ψ (σ,r), σ∈σ
Homotopy expansion of the reaction propagator is derivedK\left(R_2, t_2 ; R_1, t_1\right)=\sum_t \in \Pi_1\left(F^-(A), R_1\right) \int_0^1 \mathrm~d u e^i S\leftt \sigma_M\righthere Π1(F-(A),R1) is the foundamental group of F-(A). And the RPW can be written according to the initial state
ψσ=∫dR1∫0σ1dueisσMψ(R1, t1)
As an example, we have studied a moving paticale on a circle. The homotopy expanaion is
(Z is the foundamental group of a circle) the integration in the summation is the contribution or the particle rotating along the circle for n times to K(v0, 1; v0, 0).
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