Ab initio potential energy function and geometry of the A ̃ state of ammonia

Vladimír Špirko*, Poul Jørgensen, Hans Jørgen Aa Jensen

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Abstrakt

A model potential energy function of the A ̃ state of NH3 was determined using the multiconfiguration linear response approach. From the model potential function and its simple empirical modification, the energies and effective geometries of the 〈v1, v2, v3 = 0, v4, l4; J, k| quasi-bound states were predicted for 14NH3 and 14ND3 using the nonrigid inverter theory. For the out-of-plane bending states 〈v1 = 0, v2, v3 = 0, v4 = 0; J, k| the predicted values agree (reasonably for the pure ab initio function, nearly quantitatively for its empirical modification) with available experimental data, indicating adequacy of the used theory for studying low-lying quasi-bound states of ammonia in its A ̃ electronic state.

OriginalsprogEngelsk
TidsskriftJournal of Molecular Spectroscopy
Vol/bind152
Udgave nummer1
Sider (fra-til)199-204
Antal sider6
ISSN0022-2852
DOI
StatusUdgivet - 1. jan. 1992

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