期刊
JOURNAL OF CHEMICAL PHYSICS
卷 121, 期 2, 页码 628-631出版社
AMER INST PHYSICS
DOI: 10.1063/1.1772351
关键词
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The role of conical intersections in the photodissociation of the (A) over tilde (1)A(2) state of NH3 is investigated using extended atomic basis sets and a configuration state function expansion of approximately 8.5 million terms. A previously unknown portion of the 1 (1)A-2 (1)A seam of conical intersections with only C-s symmetry is located. This portion of the seam is readily accessible from the equilibrium geometry of the (A) over tilde (1)A(2) state. These conical intersections are expected to play a role in the competition between adiabatic and nonadiabatic pathways for NH3((A) over tilde (1)A(2)) photodissociation. (C) 2004 American Institute of Physics.
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