Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Christopher L, Malbon"'
Publikováno v:
Nature Chemistry
The Born–Oppenheimer approximation, assuming separable nuclear and electronic motion, is widely adopted for characterizing chemical reactions in a single electronic state. However, the breakdown of the Born–Oppenheimer approximation is omnipresen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::943f9463b470b696e56da15f7a006614
http://europepmc.org/articles/PMC8440216
http://europepmc.org/articles/PMC8440216
Autor:
Shanyu, Han, Bin, Zhao, Riccardo, Conte, Christopher L, Malbon, Joel M, Bowman, David R, Yarkony, Hua, Guo
Publikováno v:
The journal of physical chemistry. A. 126(39)
The nonadiabatic dynamics of the reactive quenching channel of the OH(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::aaecb13e6b0658cf2be361ed2b1470ce
https://pubmed.ncbi.nlm.nih.gov/36137233
https://pubmed.ncbi.nlm.nih.gov/36137233
Publikováno v:
Physical Chemistry Chemical Physics. 22:13516-13527
A four-state diabatic potential energy matrix (DPEM), Hd, for the description of the nonadiabatic quenching of OH(A2Σ+) by collisions with H2 is reported. The DPEM is constructed as a fit to adiabatic energies, energy gradients, and derivative coupl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2ce096af439cb8071e26c728199bf50
https://doi.org/10.1039/d0cp01754j
https://doi.org/10.1039/d0cp01754j
Publikováno v:
The Journal of Physical Chemistry A. 123:1937-1944
The nonadiabatic predissociation dynamics of the hydroxymethyl radical (CH2OH) in its 32A(3p x) state is investigated using a nine-dimensional quantum mechanical model based on an ab initio three coupled diabatic state potential energy matrix. The ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7b76c67a8e268d57023652f6c5691c4
https://doi.org/10.1021/acs.jpca.8b12184
https://doi.org/10.1021/acs.jpca.8b12184
Publikováno v:
Accounts of Chemical Research. 52:501-509
It is now well established that conical intersections play an essential role in nonadiabatic radiationless decay where their double-cone topography causes them to act as efficient funnels channeling wave packets from the upper to the lower adiabatic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc6f76f47902713d16b09844e71ac39e
https://doi.org/10.1021/acs.accounts.8b00571
https://doi.org/10.1021/acs.accounts.8b00571
The breakdown of the Born-Oppenheimer approximation is omnipresent in chemistry, but our detailed understanding of the nonadiabatic dynamics is still incomplete. In the present work, nonadiabatic quenching of electronically excited OH(A2S+) molecules
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e825a744b56e5d53af06bd9565c850ff
https://doi.org/10.21203/rs.3.rs-129574/v1
https://doi.org/10.21203/rs.3.rs-129574/v1
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(24)
A four-state diabatic potential energy matrix (DPEM), Hd, for the description of the nonadiabatic quenching of OH(A2Σ+) by collisions with H2 is reported. The DPEM is constructed as a fit to adiabatic energies, energy gradients, and derivative coupl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::17c051ff665b47907f49519fe9137923
https://pubmed.ncbi.nlm.nih.gov/32538422
https://pubmed.ncbi.nlm.nih.gov/32538422
Publikováno v:
The journal of physical chemistry letters. 11(1)
The fate of a photoexcited molecule is often strongly influenced by electronic degeneracies, such as conical intersections, which break the Born-Oppenheimer separation of electronic and nuclear motion. Detailed information concerning internal energy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02bb27f3ba21da33ad00ea5af8c6fd29
https://pubmed.ncbi.nlm.nih.gov/31821757
https://pubmed.ncbi.nlm.nih.gov/31821757
Publikováno v:
The journal of physical chemistry. A. 123(10)
The nonadiabatic predissociation dynamics of the hydroxymethyl radical (CH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::5bc3a34ef177d7904392914810980e5c
https://pubmed.ncbi.nlm.nih.gov/30789267
https://pubmed.ncbi.nlm.nih.gov/30789267
Publikováno v:
Journal of the American Chemical Society. 140(6)
Conical intersections are known to cause nonadiabatic transitions, but their effects on adiabatic dynamics are often ignored. Using the overtone-induced dissociation of the hydroxymethyl radical as an example, we demonstrate that ground-state O–H b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad5e5048047e79b0993fd227f5e59aef
https://pubmed.ncbi.nlm.nih.gov/29356531
https://pubmed.ncbi.nlm.nih.gov/29356531