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- W2048371330 abstract "Abstract The potential energy surface of the a 3A″2 state of ammonia has been calculated from highly correlated CEPA electronic wave-functions. The excitation energy Te is calculated to be 43121 cm−1, and the singlet-triplet separation of the A″2 states to be 3370 cm−1. The equilibrium distance of the planar a 3A″2 state has been calculated to be 1.067 A. The dissociation into the NH2(X2B1) + H(2S) products proceeds via a barrier at the following planar geometry: αHNH = 111°, rNH = 1.044 A in the NH2 fragment, and RNH = 1.316 A in the dissociation coordinate. The barrier height is calculated to be 965 cm−1 with an expected accuracy of about 100 cm−1. The shape of the triple surface along the NH2+H pathway has been investigated. It is shown that along this pathway the triplet surface lies below the singlet surface and will, therefore, not influence the dissociation of the A 1A″2 state." @default.
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- W2048371330 date "1988-06-01" @default.
- W2048371330 modified "2023-10-14" @default.
- W2048371330 title "The first excited triplet state of NH3" @default.
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- W2048371330 doi "https://doi.org/10.1016/0301-0104(88)80020-x" @default.
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