Ab initio (HeH2)+ energy surfaces and nonadiabatic couplings between them

Autor:	Gary D. Bent, Richard J. Furlan, Arnold Russek
Rok vydání:	1990
Předmět:	Vibronic coupling Chemistry Ab initio quantum chemistry methods Triatomic molecule Ab initio General Physics and Astronomy Physics::Chemical Physics Physical and Theoretical Chemistry Configuration interaction Atomic physics Adiabatic process Potential energy Full configuration interaction
Zdroj:	The Journal of Chemical Physics. 93:6676-6684
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.458936
Popis:	The energy surfaces of the three lowest adiabatic states of the (HeH2)+ triatomic molecular system have been calculated ab initio as functions of all three variables describing the triatomic geometry, using the BRLJHU set of quantum chemistry programs. The procedure is described by the acronym SA‐MCSCF/CI, for state‐averaged multiconfiguration self‐consistent‐field calculation, followed by a full configuration interaction calculation. In addition the nonadiabatic matrix elements which couple these adiabatic states have been calculated. Results have been obtained on a sufficiently fine mesh for interpolation by a spline‐fit program to produce energy differences and nonadiabatic coupling matrix elements over the full mesh required for collisional excitation problems of He+ on H2 and H+2 on He involving these states.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e5082e5684eb3aa8ba2ee10e86c76bf6 https://doi.org/10.1063/1.458936 Zobrazit plný text záznamu