Chemical versatility of azide radical: journey from a transient species to synthetic accessibility in organic transformations
M Shee, NDP Singh - Chemical Society Reviews, 2022 - pubs.rsc.org
The generation of azide radical (N3˙) occurs from its precursors primarily via a single
electron transfer (SET) process or homolytic cleavage by chemical methods or advanced …
electron transfer (SET) process or homolytic cleavage by chemical methods or advanced …
Global ab initio ground-state potential energy surface of N4
We present a global ground-state potential energy surface for N 4 suitable for treating high-
energy vibrational-rotational energy transfer and collision-induced dissociation in N 2–N 2 …
energy vibrational-rotational energy transfer and collision-induced dissociation in N 2–N 2 …
[HTML][HTML] Potential energy surfaces for O+ O2 collisions
We present global potential energy surfaces for nine adiabatic electronic states of O 3,
namely, 1 1 A′, 2 1 A′, 1 1 A ″, 1 3 A′, 2 3 A′, 1 3 A ″, 1 5 A′, 2 5 A′, and 1 5 A …
namely, 1 1 A′, 2 1 A′, 1 1 A ″, 1 3 A′, 2 3 A′, 1 3 A ″, 1 5 A′, 2 5 A′, and 1 5 A …
Quantum and semiclassical studies of nonadiabatic electronic transitions between N (4 S) and N (2 D) by collisions with N 2
The dynamics and kinetics of spin-forbidden transitions between N (2D) and N (4S) via
collisions with N2 molecules are investigated using a quantum wave packet (WP) method …
collisions with N2 molecules are investigated using a quantum wave packet (WP) method …
Extrapolation in quantum chemistry: Insights on energetics and reaction dynamics
AJC Varandas - Journal of Theoretical and Computational …, 2020 - World Scientific
Since there is no exact solution for problems in physics and chemistry, extrapolation
methods may assume a key role in quantitative quantum chemistry. Two topics where it …
methods may assume a key role in quantitative quantum chemistry. Two topics where it …
Extrapolation of Hartree–Fock and multiconfiguration self-consistent-field energies to the complete basis set limit
It is shown that Hartree–Fock calculations using basis sets of the correlation consistent
family and arbitrary hierarchical numbers can be extrapolated to the complete basis set limit …
family and arbitrary hierarchical numbers can be extrapolated to the complete basis set limit …
Theoretical re-investigation on the N–N bond breaking of N2O+ cations in the A2Σ+ and B2Π states at the CASPT2 level
Y Chen, X Wu, T Yu, X Zhou, B Yan, S Liu - Chemical Physics Letters, 2023 - Elsevier
Two-dimensional multistate potential energy surfaces along N–NO bond length and N–N–O
bond angle of N 2 O+ in the A 2 Σ+ and B 2 Π states were calculated at the CASPT2/cc …
bond angle of N 2 O+ in the A 2 Σ+ and B 2 Π states were calculated at the CASPT2/cc …
Formation Mechanisms of Electronically Excited Nitrogen Molecules from N + N2 and N + N + N Collisions Revealed by Full-Dimensional Potential Energy Surfaces
C Xu, S Zhang, X Zan, H Hu, D **e… - The Journal of Physical …, 2023 - ACS Publications
This work reports six new full-dimensional adiabatic potential energy surfaces (PESs) of the
N3 system (four 4A ″states and two 2A ″states) at the MRCI+ Q/AVQZ level of theory that …
N3 system (four 4A ″states and two 2A ″states) at the MRCI+ Q/AVQZ level of theory that …
Electronic Quenching of N(2D) by N2: Theoretical Predictions, Comparison with Experimental Rate Constants, and Impact on Atmospheric Modeling
Rate constants for the electronic quenching reaction N (2D)+ N2→ N (4S)+ N2 are
calculated for temperatures over the range of 240≤ T/K≤ 1000 using an accurate set of …
calculated for temperatures over the range of 240≤ T/K≤ 1000 using an accurate set of …
Accurate ab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus …
A fully ab initio-based potential energy surface is first reported for the ground electronic state
of the C 3 radical using the double many-body expansion (DMBE) method. The DMBE form …
of the C 3 radical using the double many-body expansion (DMBE) method. The DMBE form …