Reaction dynamics of P(S) O(X) O(P) PO(X) on a global CHIPR potential energy surface of PO(XA): implications for atmospheric …
G Chen, Z Qin, X Li, L Liu - Atmospheric Chemistry and Physics, 2023 - acp.copernicus.org
The reaction dynamics of P (4 S)+ O 2 (X 3 Σ g-)→ O (3 P)+ PO (X 2 Π) are thought to be
important in atmospheric and interstellar chemistry. Based on the state-of-the-art ab initio …
important in atmospheric and interstellar chemistry. Based on the state-of-the-art ab initio …
Reaction dynamics of C(3P) + Si2(X ) → Si(3P) + SiC(X 3Π) on a global CHIPR potential energy surface of the ground state Si2C(X 1A1)
X Li, Z Qin, G Chen, L Liu - Monthly Notices of the Royal …, 2023 - academic.oup.com
The dynamics of C (3P)+ Si2 (X)→ Si (3P)+ SiC (X 3Π) on its ground state Si2C (X 1A1) are
of great significance in carbon-rich interstellar chemistry. Using the combined-hyperbolic …
of great significance in carbon-rich interstellar chemistry. Using the combined-hyperbolic …
Collision integrals for N (4S)–N (4S), N (4S)–N (2D), and N (4S)–N (2P) interactions
Z Ding, Z Qin, L Liu - Physics of Fluids, 2023 - pubs.aip.org
Collision integrals for the scattering of nitrogen (N) atoms are essential to model transport
properties of air plasmas, which can be highly dependent on the species involved. At high …
properties of air plasmas, which can be highly dependent on the species involved. At high …
A global CHIPR potential energy surface of PH 2 (X 2 B 1) via extrapolation to the complete basis set limit and the dynamics of P (2 D)+ H 2 (X 1 Σ+ g)→ PH (X 3 Σ−)+ …
G Chen, Z Qin, J Li, L Liu - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
A global potential energy surface (PES) for the electronic ground state of PH2 (X2B1) is
reported based on accurate ab initio energy points and analytically modeled using the …
reported based on accurate ab initio energy points and analytically modeled using the …
Permutationally invariant polynomial expansions with unrestricted complexity
A general strategy is presented for constructing and validating permutationally invariant
polynomial (PIP) expansions for chemical systems of any stoichiometry. Demonstrations are …
polynomial (PIP) expansions for chemical systems of any stoichiometry. Demonstrations are …
An accurate NH 2 (X 2 A′′) CHIPR potential energy surface via extrapolation to the complete basis set limit and dynamics of the N (2 D)+ H 2 (X 1 Σ+ g) reaction
X Li, Z Qin, J Li, L Liu - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
The amidogen radical (NH2) and its associated N (2D)+ H2 (X1Σ+ g)→ H (2S)+ NH (X3Σ−)
reaction have great significance in interstellar chemistry and the accurate potential energy …
reaction have great significance in interstellar chemistry and the accurate potential energy …
Reconciling spectroscopy with dynamics in global potential energy surfaces: The case of the astrophysically relevant SiC2
CMR Rocha, H Linnartz, AJC Varandas - The Journal of Chemical …, 2022 - pubs.aip.org
SiC 2 is a fascinating molecule due to its unusual bonding and astrophysical importance. In
this work, we report the first global potential energy surface (PES) for ground-state SiC 2 …
this work, we report the first global potential energy surface (PES) for ground-state SiC 2 …
A simultaneous Eigen valued expression to model the three coupled electronic states with triply and doubly degenerate seams together I
FGD Xavier - International Journal of Quantum Chemistry, 2023 - Wiley Online Library
The accurate modeling of triply and doubly degenerate seam together while computing the
coupled multiple potential energy surfaces globally remains a challenging task due to the …
coupled multiple potential energy surfaces globally remains a challenging task due to the …
Transport cross sections and collision integrals for C+ (2P)–H (2S), C (3P)–H+ (1S), C (1D)–H+ (1S), and C+ (4P)–H (2S) interactions
Z Hou, Z Qin, L Liu - Physics of Fluids, 2023 - pubs.aip.org
Transport collision integrals of interacting atoms or ions play a crucial role in modeling
transport properties of high-temperature gases and plasmas. Here, we obtained the …
transport properties of high-temperature gases and plasmas. Here, we obtained the …
Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?
AJC Varandas - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
We assess benchmark correlation energies for 130 systems in test sets A24 and TS-106
both with the canonical CCSD (T) and explicitly correlated CCSD (T)-F12 methods. Aiming …
both with the canonical CCSD (T) and explicitly correlated CCSD (T)-F12 methods. Aiming …