This is an exploration of a mechanical string model of adiabatic chemical reactions. Its main focus includes: a comprehensive mathematical description of molecular systems; a new reaction path concept; and an algorithm for following the reaction path. The reaction path's tangent is determined by an excitation vector and the saddle points surrounding a minimizer can be localized without further information. A procedure appropriate for tracing these reaction paths is presented.
Series: Lecture Notes in Chemistry,
Number Of Pages: 128
Publisher: Springer-Verlag Berlin and Heidelberg Gmbh & Co. Kg
Country of Publication: DE
Dimensions (cm): 21.59 x 13.97
Weight (kg): 0.17