TCB Publications - Abstract

TCB Publications - Abstract

Paul Tavan and Klaus Schulten. The `phantom' photochemical singlet state of stilbene and its diphenylpolyene relative. Chemical Physics Letters, 56:200-204, 1978.

TAVA78 Recently the conception on the cis-trans photoisomerization of stilbene has emerged that this process is governed by a higher excited $^{1}A_{g}$ state which exhibits a minimum at the perpendicular conformation crossing the lowest excited $^{1}B_{u}$ state upon bond rotation. An evaluation of the potential surfaces governing the photoisomerization process by a PPP SCF CI method revealed that there exists indeed such a photochemically active $^{1}A_{g}$ state which in the planar molecule lies about 1 eV above the lowest absorption band and involves the excitation of two electrons from the SCF ground state. Extensions of the calculations to diphenylpolyenes demonstrate that this $^{1}A_{g}$ state is related to the forbidden low-lying doubly excited $^{1}A_{g}$ state observed earlier in these molecules.

Download Full Text

The manuscripts available on our site are provided for your personal use only and may not be retransmitted or redistributed without written permissions from the paper's publisher and author. You may not upload any of this site's material to any public server, on-line service, network, or bulletin board without prior written permission from the publisher and author. You may not make copies for any commercial purpose. Reproduction or storage of materials retrieved from this web site is subject to the U.S. Copyright Act of 1976, Title 17 U.S.C.

Download full text: PDF (360.8KB)