View in EDS

Multireference configuration interaction study of dichlorocarbene.

Saved in:
Bibliographic Details
Title: Multireference configuration interaction study of dichlorocarbene.
Authors: Sun, Erping1 sunep1005@126.com, Ren, Tingqi1, Shan, Shimin2, Liu, Qixin1, Xu, Haifeng2, Yan, Bing2
Source: Chemical Physics. Sep2015, Vol. 459, p54-58. 5p.
Subjects: Dichlorocarbene, Dissociation (Chemistry), Chemical equilibrium, Potential energy surfaces, Electronic structure
Abstract: Dichlorocarbene is an important reactive chemical intermediate, which has received much investigation. However, the energy, structure, and dynamics of the excited states are not well understood. Here, we investigated the equilibrium geometries and energies of seven electronic states, X ̃ 1 A 1 , A ̃ 1 B 1 , a ̃ 3 B 1 , B ̃ 1 A 2 , b ̃ 3 A 2 , C ̃ 1 B 2 and c ̃ 3 B 2 of CCl 2 using internally contracted multireference configuration interaction method including Davidson correction (icMRCI+Q) with different basis sets aug-cc-pV(X+d)Z(X = T, Q, 5), and the effects of different basis sets on the geometries and energies. For the first time, the theoretical studies of high excited singlet and triplet states of CCl 2 that are related to the lowest three dissociation limits were carried out at the icMRCI+Q/aug-cc-pV(5+d)Z level. The results were compared with the previous experimental and theoretical data where available. Our results will add some understanding and shed some light on the structures and dynamics of electronic states of CCl 2 radical. [ABSTRACT FROM AUTHOR]
Copyright of Chemical Physics is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
Description
Abstract:Dichlorocarbene is an important reactive chemical intermediate, which has received much investigation. However, the energy, structure, and dynamics of the excited states are not well understood. Here, we investigated the equilibrium geometries and energies of seven electronic states, X ̃ 1 A 1 , A ̃ 1 B 1 , a ̃ 3 B 1 , B ̃ 1 A 2 , b ̃ 3 A 2 , C ̃ 1 B 2 and c ̃ 3 B 2 of CCl 2 using internally contracted multireference configuration interaction method including Davidson correction (icMRCI+Q) with different basis sets aug-cc-pV(X+d)Z(X = T, Q, 5), and the effects of different basis sets on the geometries and energies. For the first time, the theoretical studies of high excited singlet and triplet states of CCl 2 that are related to the lowest three dissociation limits were carried out at the icMRCI+Q/aug-cc-pV(5+d)Z level. The results were compared with the previous experimental and theoretical data where available. Our results will add some understanding and shed some light on the structures and dynamics of electronic states of CCl 2 radical. [ABSTRACT FROM AUTHOR]
ISSN:03010104
DOI:10.1016/j.chemphys.2015.07.035