Theoretical studies of photodissociation and rydbergization in the first triplet state (3s3A″2) of ammonia |
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| Authors: | Jiri Müller Sylvio Canuto |
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| Affiliation: | Department of Chemistry, University of Bergen, N-5014 Bergen, Norway;Departamento de Fisica-ICEX, Universidade Federal de Minas Gerais, 30000 Belo Honzonte-MG, Brasil |
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| Abstract: | Ab initio investigations at the RHF and CI levels have been carried out on a section of the potential energy surface of the Rydberg 3s3A″2 state of NH3 leading to dissociation into NH2(2B1) and H(2S). It was found that the barrier towards dissociation is due to a Rydberg-valence transformation. The barrier height calculated with the CI wavefunction is significantly smaller than at the RHF level The results may explain the difficulties associated with experimental observation of the 3s3A″2 state. |
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