Quantum dynamics of photodissociation: recent advances and challenges
Recent advances in constructing accurate potential energy surfaces and nonadiabatic
couplings from high-level ab initio data have revealed detailed potential landscapes in not …
couplings from high-level ab initio data have revealed detailed potential landscapes in not …
Electronically Nonadiabatic Effects on the Quantum Dynamics of the Ha + BeHb+ → Be+ + HaHb; Hb + BeHa+ Reactions
Y Mao, B Buren, Z Yang, M Chen - The Journal of Physical …, 2022 - ACS Publications
Nonadiabatic effects are ubiquitous and play an important role in many chemical processes.
Here, the adiabatic and nonadiabatic quantum scattering calculations of the H+ BeH+ …
Here, the adiabatic and nonadiabatic quantum scattering calculations of the H+ BeH+ …
POPTARTS: a new method to determine quantum yields in a molecular beam
JS Campbell, K Nauta, CS Hansen… - The Journal of Physical …, 2022 - ACS Publications
A new technique is reported to determine absolute photodissociation quantum yields, ϕdiss,
in a molecular beam. The technique relies on a molecule having two available product …
in a molecular beam. The technique relies on a molecule having two available product …
Unimolecular dissociation dynamics of electronically excited HCO (Ã 2 A′′): rotational control of nonadiabatic decay
The photoinduced unimolecular decay of the electronically excited HCO (Ã2A′′) is
investigated in a combined experimental–theoretical study. The molecule is excited to the (1 …
investigated in a combined experimental–theoretical study. The molecule is excited to the (1 …
Neglected Importance of Anharmonicity in Quantifying the Renner–Teller Effect
Q Lu - ACS omega, 2022 - ACS Publications
Linear molecules in degenerate electronic states are influenced by the Renner–Teller (RT)
effect. Currently the formula to quantify this vibronic interaction only considers the harmonic …
effect. Currently the formula to quantify this vibronic interaction only considers the harmonic …
Dynamics of C (3P)+ OH (X 2Π) reaction on the new global HCO (X2A′) potential energy surface
L Zhang, J Zhao, L Wang, Y Song, Q Meng… - The Journal of Chemical …, 2023 - pubs.aip.org
A precise analytical potential energy surface (PES) of HCO (X 2 A′) is fitted from a great
quantity of ab initio energy points computed with the multi-reference configuration interaction …
quantity of ab initio energy points computed with the multi-reference configuration interaction …
Full-dimensional potential energy surfaces of ground (X̃2 A′) and excited (Ã2 A″) electronic States of HCO and absorption spectrum
Q Chen, S Han, X Hu, D Xie - Chinese Journal of Chemical Physics, 2022 - pubs.aip.org
In this work, high-fidelity full-dimensional potential energy surfaces (PESs) of the ground (X̃
2 A′) and first doublet excited (Ã 2 A ″) electronic states of HCO were constructed using …
2 A′) and first doublet excited (Ã 2 A ″) electronic states of HCO were constructed using …
[引用][C] Full-Dimensional Potential Energy Surfaces of Ground (\begin {document} \end {document} A') and Excited (\begin {document} \end {document} A") …
Q Chen, S Han, X Hu, D Xie - Chinese …, 2022 - Chinese Journal of Chemical …