Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Abigail J. Dobbyn"'
Publikováno v:
Springer Handbook of Atomic, Molecular, and Optical Physics ISBN: 9783030738921
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bc41e5f909b06595c0661174da66ad6e
https://doi.org/10.1007/978-3-030-73893-8_36
https://doi.org/10.1007/978-3-030-73893-8_36
Autor:
Peter J. Knowles, Jean-Michel Launay, F. J. Aoiz, Pascal Honvault, Luis Bañares, Mark Brouard, Wolfgang Denzer, Jesús Castillo, Abigail J. Dobbyn, Claire Vallance
Publikováno v:
Physical Review Letters. 86:1729-1732
Rigorous quantum dynamical calculations have been performed on the ground 1 1A' and first excited 1 1A" electronic states of the title reaction, employing the most accurate potential energy surfaces available. Product rovibrational quantum state popu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7049c947b439e64be3689aec7887da2b
https://doi.org/10.1103/physrevlett.86.1729
https://doi.org/10.1103/physrevlett.86.1729
Publikováno v:
Physical Chemistry Chemical Physics. 2:549-556
We present the results of accurate quantum dynamical calculations for the Cl(2P)+HCl→ClH+Cl(2P) reaction using a coupled channel reactive scattering method based on hyperspherical coordinates. The calculations include the three potential energy sur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c346ce2c8f2fcb0e4ba4fb57a05d2d7c
https://doi.org/10.1039/a908614e
https://doi.org/10.1039/a908614e
Publikováno v:
Physical Chemistry Chemical Physics. 1:1115-1124
The usual theoretical procedure for evaluating the differential cross section (DCS) of a molecular collision consists of numerically summing a partial wave series (PWS) for the scattering amplitude. The PWS typically has many numerically significant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fd06ec13b30586f13ef67cf8679d9e37
https://doi.org/10.1039/a809498e
https://doi.org/10.1039/a809498e
Publikováno v:
Physical Chemistry Chemical Physics. 1:957-966
We have constructed the 12A′, 22A′ and 12A″ potential energy surfaces for the Cl(2P)+HCl→ClH+Cl(2P) reaction, together with the non-adiabatic coupling surface between the 12A′ and 22A′ states. All our calculations used the MOLPRO quantum
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0bf8ceae3787549aff512e5fbc3b5104
https://doi.org/10.1039/a808183b
https://doi.org/10.1039/a808183b
Publikováno v:
Journal of Computational Chemistry. 19:1215-1228
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fc5b5dc1f3cff4885bfb015be4b67ba6
https://doi.org/10.1002/(sici)1096-987x(199808)19:11<1215::aid-jcc2>3.0.co
https://doi.org/10.1002/(sici)1096-987x(199808)19:11<1215::aid-jcc2>3.0.co
Autor:
Abigail J. Dobbyn, Peter J. Knowles
Publikováno v:
Molecular Physics. 91:1107-1123
A number of established techniques for obtaining diabatic electronic states in small molecules are critically compared for the example of the [Xtilde] and [Btilde] states in the water molecule, which contribute to the two lowest-energy conical inters
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f6f5af09232e86c8eb2d4ee609904800
https://doi.org/10.1080/00268979709482798
https://doi.org/10.1080/00268979709482798
Autor:
ABIGAIL J. DOBBYN, PETER J. KNOWLES
Publikováno v:
Molecular Physics. 91:1107-1124
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aea6ed2a121d75f0374395a90740de0d
https://doi.org/10.1080/002689797170842
https://doi.org/10.1080/002689797170842
Autor:
Reinhard Schinke, Hans-Joachim Werner, Abigail J. Dobbyn, Hans-Martin Keller, Pavel Rosmus, Heiner Floethmann, Cornelia Bauer
Publikováno v:
The Journal of Chemical Physics. 105:4983-5004
We present a theoretical study of the unimolecular dissociation resonances of HCO in the electronic ground state, X1A′, using a new ab initio potential energy surface and a modification of the log‐derivative version of the Kohn variational princi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::986ecb0c0f3a06597a2745a5ed568df3
https://doi.org/10.1063/1.472347
https://doi.org/10.1063/1.472347
Publikováno v:
The Journal of Chemical Physics. 104:8357-8381
Three‐dimensional quantum mechanical calculations have been carried out, using a modification of the log‐derivative version of Kohn’s variational principle, to study the dissociation of HO2 into H and O2. In a previous paper, over 360 bound sta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8790e555f386e8d85d5ac8e6112d24a7
https://doi.org/10.1063/1.471587
https://doi.org/10.1063/1.471587