Visualizing and Quantifying Interactions in the Excited State

被引:21
|
作者
Vannay, Laurent [1 ]
Bremond, Eric [1 ,2 ]
de Silva, Piotr [1 ,3 ]
Corminboeuf, Clemence [1 ]
机构
[1] Ecole Polytech Fed Lausanne, Lab Computat Mol Design, CH-1015 Lausanne, Switzerland
[2] Ist Italiano Tecnol, CompuNet, Via Morego 30, I-16163 Genoa, Italy
[3] MIT, Dept Chem, Cambridge, MA 02139 USA
关键词
bonding descriptors; DORI; electronic structures; excited states; noncovalent interactions; EXPONENTIAL DECAY DETECTOR; ELECTRON LOCALIZATION; EXCITATION-ENERGIES; DENSITY ANALYSIS; QUANTUM-THEORY; TRIPLET-STATE; BASIS-SETS; AB-INITIO; AROMATICITY; BENZENE;
D O I
10.1002/chem.201603914
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Determining the location and nature of the electron pairs within a molecule provides an intuitive representation of electronic structures. Yet, most of the available theoretical representations are not suitable for describing excited state phenomena. The density overlap region indicator (DORI) scalar field, which depends only on the density and its derivatives, overcomes previous limitations, while keeping the intuitiveness of popular scalar fields. Here, its usefulness is demonstrated by pinpointing visual and numerical DORI signatures for both intra- and intermolecular excited state situations.
引用
收藏
页码:18442 / 18449
页数:8
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