A dynamic simulation method suppressing uninteresting degrees of freedom. II: Mechanism of π flips in a lattice of benzene rings

Our method [P. Romiszowski and R. Yaris, J. Chem. Phys. 94, 6751, (1991)] of simulating infrequent motions by using an equation of motion with the uninteresting degrees of freedom suppressed—the generalized Langevin equation—has been extended to enable us to obtain the mechanism for the gated transi...

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Veröffentlicht in:	The Journal of chemical physics 1991-11, Vol.95 (9), p.6738-6744
Hauptverfasser:	ROMISZOWSKI, P, YARIS, R
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Effects of atomic and molecular interactions on electronic structure Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Molecular solids Physics
Online-Zugang:	Volltext
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