Energy-switching potential energy surface for ground-state C3
CMR Rocha, AJC Varandas - Chemical Physics Letters, 2018 - Elsevier
The multiple energy switching scheme [J. Chem. Phys. 119 (2003) 2596] has been used to
improve the double many-body expansion (DMBE II) potential energy surface of C 3 near its
linear global minima by morphing it with an accurate Taylor-series expansion [J. Chem.
Phys. 144 (2016) 044307]. The final ES form attains the accuracy of the local form in
reproducing the rovibrational spectrum of C 3 while keeping unaltered all key attributes of
the original DMBE II, namely conical intersection seams and dissociative channels. The ES …
improve the double many-body expansion (DMBE II) potential energy surface of C 3 near its
linear global minima by morphing it with an accurate Taylor-series expansion [J. Chem.
Phys. 144 (2016) 044307]. The final ES form attains the accuracy of the local form in
reproducing the rovibrational spectrum of C 3 while keeping unaltered all key attributes of
the original DMBE II, namely conical intersection seams and dissociative channels. The ES …
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