Zobrazeno 1 - 10
of 35
pro vyhledávání: '"Dongzheng Yang"'
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-6 (2019)
Practical calculations of molecular inelastic collisions are computationally very demanding. Here the authors use full-dimensional quantum scattering to calculate energy transfer probabilities in inelastic collision between hydrogen fluoride molecule
Externí odkaz:
https://doaj.org/article/be79b94376ce477ea06a10597fbd8b9e
Publikováno v:
The Journal of Physical Chemistry A. 127:195-202
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a023c4204a79854d42434c242a30b407
https://doi.org/10.1021/acs.jpca.2c07746
https://doi.org/10.1021/acs.jpca.2c07746
Publikováno v:
The Journal of Physical Chemistry A. 126:9008-9021
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a6cf13fabf15e11fdb031c52dafc3a0
https://doi.org/10.1021/acs.jpca.2c06438
https://doi.org/10.1021/acs.jpca.2c06438
Publikováno v:
The Journal of Physical Chemistry Letters. 13:1777-1784
Scattering between atomic and/or molecular species can be controlled by manipulating the orientation or alignment of the collision partners. Such stereodynamics is particularly pronounced at cold (∼1 K) collision temperatures because of the presenc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9450d4ab7f8d90e415713e759e602f66
https://doi.org/10.1021/acs.jpclett.2c00187
https://doi.org/10.1021/acs.jpclett.2c00187
Publikováno v:
Physical Chemistry Chemical Physics. 24:13542-13549
We report the first full-dimensional quantum mechanical calculations of the ro-vibrational inelastic scattering dynamics between water molecules and argon atoms on an accurate potential energy surface, using a recently developed time-independent quan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::07fd9d06d87ff9bdd52b2f3df35a76fd
https://doi.org/10.1039/d2cp01230h
https://doi.org/10.1039/d2cp01230h
Publikováno v:
Physical chemistry chemical physics : PCCP.
Molecular collisions are of fundamental importance in understanding intermolecular interaction and dynamics. Its importance is accentuated in cold and ultra-cold collisions because of the dominant quantum mechanical nature of the scattering. We revie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa12a33f465c331e92e117671c816a0b
https://pubmed.ncbi.nlm.nih.gov/36602236
https://pubmed.ncbi.nlm.nih.gov/36602236
Publikováno v:
The Journal of Physical Chemistry A. 125:6198-6206
A full-dimensional global potential energy surface (PES) for the KRb + KRb → K2Rb2* → K2 + Rb2 reaction is reported based on high-level ab initio calculations. The short-range part of the PES is fit with the permutationally invariant polynomial-n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ccf935eae6c42dfa1caa6645716c5f4f
https://doi.org/10.1021/acs.jpca.1c04506
https://doi.org/10.1021/acs.jpca.1c04506
Publikováno v:
The Journal of Physical Chemistry A. 125:349-355
The rate coefficients of rotationally inelastic collision processes for N2-HF as well as N2-DF systems were calculated by applying the recently developed coupled-states approximation including the nearest neighbor Coriolis couplings approach, based o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5b2211aab1769a22d505a1acaae3f9c
https://doi.org/10.1021/acs.jpca.0c10420
https://doi.org/10.1021/acs.jpca.0c10420
Publikováno v:
The Journal of Physical Chemistry Letters. 11:2605-2610
A full-dimensional global potential energy surface for the KRb + KRb → K2 + Rb2 reaction is developed from 20 759 ab initio points calculated using a coupled cluster singles, doubles, and perturbative triples (CCSD(T)) method with effective core
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a2f78e65f22705f24e73bc18f09a0576
https://doi.org/10.1021/acs.jpclett.0c00518
https://doi.org/10.1021/acs.jpclett.0c00518
Publikováno v:
The Journal of Chemical Physics. 158:054801
We discuss the details of a time-independent quantum mechanical method and its implementation for full-dimensional non-reactive scattering between a closed-shell triatomic molecule and a closed-shell atom. By solving the time-independent Schrödinger
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::89b1b6f5dff2484e2f3e993ec21372a9
https://doi.org/10.1063/5.0137628
https://doi.org/10.1063/5.0137628