Sequential double excitations from linear-response time-dependent density functional theory

被引：21
作者：
Mosquera, Martin A. [1 ]
Chen, Lin X. [1 ,2 ]
Ratner, Mark A. [1 ]
Schatz, George C. [1 ]
机构：
[1] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA
[2] Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Lemont, IL 60439 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2016年 / 144卷 / 20期
关键词：
EXTENDED X-RAY; FINE-STRUCTURE TECHNIQUE; TRANSIENT ABSORPTION; FOURIER-ANALYSIS; STATE;
D O I：
10.1063/1.4950876
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：
Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting exclusively from electronic ground states. However there are many experiments where transitions from excited states, both absorption and emission, are probed. In this work we develop a formalism based on linear-response time-dependent density functional theory to investigate spectroscopic properties of excited states. We apply our model to study the excited-state absorption of a diplatinum(II) complex under X-rays, and transient vis/UV absorption of pyrene and azobenzene. Published by AIP Publishing.
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页数：11
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