Dioxygen: what makes this triplet diradical kinetically persistent?
WT Borden, R Hoffmann, T Stuyver… - Journal of the American …, 2017 - ACS Publications
Experimental heats of formation and enthalpies obtained from G4 calculations both find that
the resonance stabilization of the two unpaired electrons in triplet O2, relative to the …
the resonance stabilization of the two unpaired electrons in triplet O2, relative to the …
[HTML][HTML] Potential energy surfaces for O+ O2 collisions
Z Varga, Y Paukku, DG Truhlar - The Journal of chemical physics, 2017 - pubs.aip.org
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 …
[HTML][HTML] Potential energy surfaces of quintet and singlet O4
We present global ground-state potential energy surfaces for the quintet and singlet spin
states of the O 4 system that are suitable for treating high-energy vibrational-rotational …
states of the O 4 system that are suitable for treating high-energy vibrational-rotational …
[HTML][HTML] Potential energy surface of triplet O4
Y Paukku, Z Varga, DG Truhlar - The Journal of chemical physics, 2018 - pubs.aip.org
We present a global ground-state potential energy surface (PES) for the triplet spin state of O
4 that is suitable for treating high-energy vibrational–rotational energy transfer and collision …
4 that is suitable for treating high-energy vibrational–rotational energy transfer and collision …
On the Bonding Nature of Ozone (O3) and Its Sulfur-Substituted Analogues SO2, OS2, and S3: Correlation between Their Biradical Character and Molecular …
E Miliordos, SS Xantheas - Journal of the American Chemical …, 2014 - ACS Publications
We investigate the bonding mechanism in ozone (O3) and its sulfur-substituted analogues,
SO2, OS2, and S3. By analyzing their ground-state multireference configuration interaction …
SO2, OS2, and S3. By analyzing their ground-state multireference configuration interaction …
Chalcogen bonds in complexes of SOXY (X, Y= F, Cl) with nitrogen bases
SOF2, SOFCl, and SOCl2 were each paired with a series of N bases. The potential energy
surface of the binary complexes were characterized by MP2 calculations with double and …
surface of the binary complexes were characterized by MP2 calculations with double and …
Multiconfigurational short-range density-functional theory for open-shell systems
Many chemical systems cannot be described by quantum chemistry methods based on a
single-reference wave function. Accurate predictions of energetic and spectroscopic …
single-reference wave function. Accurate predictions of energetic and spectroscopic …
Strongly bound noncovalent (SO 3) n: H 2 CO complexes (n= 1, 2)
The potential energy surfaces (PES) for the SO3: H2CO and (SO3) 2: H2CO complexes
were thoroughly examined at the MP2/aug-cc-pVDZ computational level. Heterodimers and …
were thoroughly examined at the MP2/aug-cc-pVDZ computational level. Heterodimers and …
Interatomic-potential-free, data-driven molecular dynamics
Abstract We present a Data-Driven (DD) paradigm that enables molecular dynamics
calculations to be performed directly from sampled force-field data such as obtained, eg …
calculations to be performed directly from sampled force-field data such as obtained, eg …
New Aspects of the Airglow Problem and Reactivity of the Dioxygen Quintet O2(5Πg) State in the MLT Region as Predicted by DFT Calculations
BF Minaev, AA Panchenko - The Journal of Physical Chemistry A, 2020 - ACS Publications
Dioxygen in the quintet O2 (5Πg) state is a weakly bound species near the entrance of the O
(3P)+ O (3P) recombination channel. It was predicted by ab initio calculations in 1977 and …
(3P)+ O (3P) recombination channel. It was predicted by ab initio calculations in 1977 and …