Generalized diatomics-in-molecule method applied to the H 3 - anion

• Published in: Chemical physics Vol. 325; no. 2; pp. 378 - 388
• Main Authors: Belyaev, A.K., Tiukanov, A.S., Domcke, W.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 20.06.2006
• Subjects: Generalized diatomics-in-molecule method; Potential-energy surfaces; Projection-operator formalism; Quasi-stationary states; Potential-energy surfaces; Projection-operator formalism; Generalized diatomics-in-molecule method; Quasi-stationary states
• ISSN: 0301-0104
• DOI: 10.1016/j.chemphys.2006.01.030

A systematic study of the potential-energy surfaces of the ground and first excited states of the H 3 - anion is carried out by means of the recently developed generalized diatomics-in-molecule method in the partial wave representation, making use of the available information for the bound and resonant states of H - and H 2 - . Both local complex potentials as well as energy-dependent nonlocal complex effective potentials are calculated. The potential-energy surfaces encompass both bound and quasi-stationary (resonant) electronic states. The paper presents the first calculation of the energy-dependent width and level-shift functions of the quasi-stationary states of H 3 - .