The photophysics of pyranthione: a theoretical investigation focussing on spin-forbidden transitions

详细信息    查看全文

• 作者：Tatchen ; Jö ; rg ; Waletzke ; Mirko ; Marian ; Christel M. ; Grimme ; Stefan
• 关键词：Thioketones ; Electronic spectrum ; Spin&ndash ; orbit coupling ; Phosporescence ; Intersystem crossing
• 刊名：Chemical Physics
• 出版年：2001
• 出版时间：March 1, 2001
• 年：2001
• 卷：264
• 期：3
• 页码：245-254
• 全文大小：238 K

文摘

In this paper we present the results of a theoretical study on the electronic structure and the photophysics of low-lying singlet and triplet states of 4H-pyran-4-thione. In a first step, Russel–Saunders coupled wavefunctions and spin-independent properties were determined by means of a recently proposed combination of density functional theory and multi-reference configuration interaction methods. Spin–orbit (SO) coupling was subsequently included at the level of quasi-degenerate perturbation theory. For the evaluation of spin-dependent properties a non-empirical effective one-electron SO mean-field Hamiltonian was employed.