On the dissociation of N2O after electron attachment
Article Abstract:
Total energy calculations were performed for nitrous oxide and its anion N2O(super -) by Multi Configuration Self-Consistent Field-Configuration Interaction (MCSCF-CI) methods. For the purpose of studying the strong vibrational state dependence of the reaction outcome the study discusses transitions form the adiabatic N2O(super -) [(sub 2) A'] potential energy surface on the (super 2)A'' surface.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Toward a realistic description of NO(sub x) storage in BaO: The aspect of BaCO3
Article Abstract:
NO(sub x) storage over hexagonal BaCO3(110) is investigated using first-principle calculations with focus on the importance of surface decarbonation. Upon decarbonation, supported BaO quasi-molecules are formed and a small drive toward (BaO)(sub n) luster formation is predicted.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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The nature of NO(sub x) species on BaO(100): An ab initio molecular dynamics study
Article Abstract:
The dynamics of NO(sub x) species adsorbed on BaO(100) is investigated with ab initio molecular dynamics simulations at a temperature of 300 degree Celsius. The simulations reveal and clarify several aspects of the interaction between BaO and NO(sub x).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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