Approaching Phosphorescence Lifetimes in Solution: The Two-Component Polarizable-Embedding Approximate Coupled-Cluster Method

被引：11

作者：

Krause, Katharina ^{[1
]}

Bauer, Mirko ^{[2
]}

Klopper, Wim ^{[1
]}

机构：

[1] Karlsruhe Inst Technol, Theoret Chem Grp, Inst Phys Chem, KIT Campus South,POB 6980, D-76049 Karlsruhe, Germany

[2] Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, Beringstr 4, D-53115 Bonn, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2016年 / 12卷 / 06期

关键词：

BASIS-SETS; ELECTRONIC EXCITATIONS; EXCITED-STATES; MOLECULES; RESOLUTION; SOLVENT; MODEL; ABSORPTION; SPECTRA; PHASE;

D O I：

10.1021/acs.jctc.6b00239

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Theoretical description of phosphorescence lifetimes in the condensed phase requires a method that takes into account both spin orbit coupling and solvent-solute interactions. To obtain such a method, we have coupled our recently developed two-component coupled-cluster method with singles and approximated doubles to a polarizable environment. With this new method, we investigate how different solvents effect the electronic phosphorescence energies and lifetimes of 4H-pyran-4-thione.

引用

页码：2853 / 2860

页数：8

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