Open AccessAssessment of second-order Møller-Plesset perturbation theory for isomerization and dissociation energies of nitramide
Author(s) -
Tao Yu,
Y Zh Liu,
Weipeng Lai,
Zh X Ge
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1507/2/022016
Subject(s) - møller–plesset perturbation theory , isomerization , dissociation (chemistry) , chemistry , density functional theory , bond dissociation energy , perturbation theory (quantum mechanics) , computational chemistry , atomic physics , physics , quantum mechanics , catalysis , biochemistry
Based on the optimized molecular geometries at the B3LYP/cc-pVDZ level, the electronic and nuclear repulsion energies of nitramide (NH 2 NO 2 ), O-nitrosohydroxylamine (NH 2 ONO), 1-hydroxydiazene 1-oxide (NH=N(O)OH), the transition state between NH 2 NO 2 and NH 2 ONO, the transition state between NH 2 NO 2 and NH=N(O)OH, NH 2 radical, NO 2 radical, H 2 O, N 2 O, H 2 , N 2 , O 2 , H, N and O were calculated by various second-order Møller–Plesset perturbation theory (MP2) methods. The domain based local pair natural orbital (DLPNO), explicitly correlated F12, density fitting (RI), spin-component scaled (SCS) and orbital optimized (OO) calculations were employed in MP2 calculations. The isomerization and dissociation energies of NH 2 NO 2 were estimated by CCSD(T)-F12-RI as benchmark method. The testing results indicate that the deviations can be reduced by SCS method efficiently.