| References | Z. Varga, R. Meana-Paneda, G. Song, Y. Paukku, and D. G. Truhlar, "Potential Energy Surface of Triplet N2O2", J. Chem. Phys. 144, 024310/1-14 (2016). dx.doi.org/10.1063/1.4939008.
Z. Varga, R. Meana-Paneda, G. Song, Y. Paukku, and D. G. Truhlar, MEG2 surface for N2O2, in: POTLIB: An Online Library of Potential Energy Surfaces, comp.chem.umn.edu/potlib/
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| Notes | -PES of N2O expressed as sum of pairwise and many-body potentials
-Mixed-exponential-Gaussian (MEG) variables are applied
-This is a modified version of a potential originally published in 2016.
The difference between this surface and the published surface is that
the pairwise potentials of O2, NO and N2 are replaced with new ones that
include dispersion terms, After this replacement, the least squares
fits of the four-body potential were redetermined. With these changes
to the pairwise potentials, we have a unified set of potentials for
systems containing N2, O2, and NO that all use the same diatomic
potentials:
N4_1A_MB-PIP-MEG3
N2O2_3A_MB-PIP-MEG2
N2O_3Ap_MB-PIP-MEG2
N2O_3App_MB-PIP-MEG2
PES_O3_1_1Ap_umn_v1
PES_O3_1_1App_umn_v1
PES_O3_1_3Ap_umn_v1
PES_O3_1_3App_umn_v1
PES_O3_1_5Ap_umn_v1
PES_O3_1_5App_umn_v1
PES_O3_2_1Ap_umn_v1
PES_O3_2_3Ap_umn_v1
PES_O3_2_5Ap_umn_v1
PES_O4_quintet_umn_v1
PES_O4_singlet_umn_v1
PES_O4_triplet_umn_v2
NO2_2Ap_MB-PIP-MEG
NO2_4Ap_MB-PIP-MEG
N3_4App_MB-PIP-MEG
A test suite can be downloaded by clicking on the link of "You may download the data file here." at the download page. (5/18/2021)
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