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Accurate CHIPR Potential Energy Surface for the Lowest Triplet State of C3

Authors :
Carlos Frederico Duarte Rocha
António J. C. Varandas
Source :
The Journal of Physical Chemistry A. 123:8154-8169
Publication Year :
2019
Publisher :
American Chemical Society (ACS), 2019.

Abstract

We report the first global ab initio-based potential energy surface (PES) for ground-state triplet C3(3A′) based on accurate energies extrapolated to the complete basis set (CBS) limit, and using t...

Subjects

Subjects :
010304 chemical physics
Chemistry
Ab initio
010402 general chemistry
01 natural sciences
Molecular physics
0104 chemical sciences
0103 physical sciences
Potential energy surface
Physics::Atomic and Molecular Clusters
Physics::Chemical Physics
Physical and Theoretical Chemistry
Triplet state
Basis set

Details

ISSN :
15205215 and 10895639
Volume :
123
Database :
OpenAIRE
Journal :
The Journal of Physical Chemistry A
Accession number :
edsair.doi...........32c893f6fa897bd6e8cf98273aeff546

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