Global potential energy surface of ground state singlet spin O4

The Journal of Chemical Physics
Tapan K MankodiBhalchandra P Puranik

Abstract

A new global potential energy for the singlet spin state O4 system is reported using CASPT2/aug-cc-pVTZ ab initio calculations. The geometries for the six-dimensional surface are constructed using a novel point generation scheme that employs randomly generated configurations based on the beta distribution. The advantage of this scheme is apparent in the reduction of the number of required geometries for a reasonably accurate potential energy surface (PES) and the consequent decrease in the overall computational effort. The reported surface matches well with the recently published singlet surface by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. In addition to the O4 PES, the ground state N4 PES is also constructed using the point generation scheme and compared with the existing PES [Y. Paukku et al., J. Chem. Phys. 139, 044309 (2013)]. The singlet surface is constructed with the aim of studying high energy O2-O2 collisions and predicting collision induced dissociation cross section to be used in simulating non-equilibrium aerothermodynamic flows.

References

Jul 23, 2004·The Journal of Chemical Physics·Michael P DeskevichHans-Joachim Werner
Jul 23, 2004·The Journal of Chemical Physics·Ramon Hernandez-Lamoneda, Alejandro Ramirez-Solis
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Jun 10, 2008·The Journal of Chemical Physics·Massimiliano BartolomeiRamón Hernandez-Lamoneda
Jun 6, 2009·Journal of Computational Chemistry·Francesco AquilanteRoland Lindh
Oct 5, 2010·The Journal of Chemical Physics·Massimiliano BartolomeiRamón Hernández-Lamoneda
Aug 2, 2013·The Journal of Chemical Physics·Yuliya PaukkuDonald G Truhlar
Dec 3, 2013·The Journal of Chemical Physics·Richard DawesHua Guo
Jan 17, 2016·The Journal of Chemical Physics·Zoltan VargaDonald G Truhlar
Jun 3, 2017·The Journal of Chemical Physics·Tapan K MankodiBhalchandra P Puranik
Jul 25, 2017·The Journal of Chemical Physics·Yuliya PaukkuDonald G Truhlar

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Citations

Apr 16, 2018·The Journal of Chemical Physics·T K MankodiB P Puranik

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