Abstract
Twenty-eight structures of the hydrazine trimer have been investigated. Two new types of stable conformations were found. Geometry optimizations were carried out by B3LYP and MP2 methods with the aug-cc-pVDZ basis set. Two stable trimer structures were obtained with one monomer having a saddle-point structure. Three rearrangement reactions were investigated, and several tunneling processes were discussed. The frequency shifts of the antisymmetric wagging and the NH stretching modes were calculated with the MP2/aug-cc-pVDZ and B3LYP/aug-cc-pVDZ methods. With one fitted parameter, the calculated wagging spectrum is in a good accordance with the experimental one.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
