Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

被引:8
|
作者
Scott, Mikael [1 ]
Rehn, Dirk R. [1 ]
Norman, Patrick [2 ]
Dreuw, Andreas [1 ]
机构
[1] Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany
[2] KTH Royal Inst Technol, Dept Theoret Chem & Biol, Sch Engn Sci Chem Biotechnol & Hlth, SE-10691 Stockholm, Sweden
来源
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2021年 / 12卷 / 21期
关键词
COUPLED-CLUSTER CALCULATIONS; OPTICAL-ROTATORY DISPERSION; CONFORMATIONAL-CHANGES; HARTREE-FOCK; ROTATION; DERIVATIVES; CALIBRATION;
D O I
10.1021/acs.jpclett.1c00839
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
Excited-state rotatory strengths are reported for the first time at a correlated ab initio level, here with the algebraic diagrammatic construction scheme of the polarization propagator up to the third order. To demonstrate the capabilities of this computational approach, the gas phase S-1 electronic circular dichroism spectra of the bicyclic ketones (1R)-camphor, (1R)-norcamphor, and (1R)-fenchone have been calculated at the ADC(3) level of theory. Furthermore, the solution excited-state spectra of the energetically lowest conformer of R-(+)-1,1'-bi(2-naphthol) have been computed with inclusion of a polarizable continuum model at the ADC(2) level of theory.
引用
收藏
页码:5132 / 5137
页数:6
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