Diatomics-in-molecules study of the ground and excited states of H3−

Autor:	Andrey K. Belyaev, Alexey S. Tiukanov
Rok vydání:	1997
Předmět:	Range (particle radiation) Chemistry Excited state General Physics and Astronomy Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Conical intersection Atomic physics Ground state Diatomic molecule Potential energy
Zdroj:	Chemical Physics. 220:43-52
ISSN:	0301-0104
DOI:	10.1016/s0301-0104(97)00134-1
Popis:	A systematic diatomic-in-molecules procedure is applied to the H3− system to calculate the potential energy surfaces of the ground and low-lying excited states over the full range of geometric configurations. The approach provides the correct behavior of the calculated potentials. A conical intersection of the ground-state and first excited-state surfaces is found in the D3h configuration. A detachment mechanism in H− + H2 collisions related to nonadiabatic transitions between the ground and first excited states is proposed and discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9938060a0bc7f600c7e785dda62ffeef https://doi.org/10.1016/s0301-0104(97)00134-1 Zobrazit plný text záznamu Full Text from ScienceDirect