Catalytic Model Reactions for the HCN Isomerization. I. Theoretical Characterization of Some Water-Catalyzed Mechanisms
Author:
Affiliation:
1. Laboratoire de Chimie Théorique, Université Paris VI,4, place Jussieu, case courrier 137, F-75252 Paris, France
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp022238a
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1. Spectroscopic evidence for interstellar ices in comet Hyakutake
2. Potential energy surface for the model unimolecular reaction HNC → HCN
3. Ab initiocalculation of a global potential, vibrational energies, and wave functions for HCN/HNC, and a simulation of theÖX̃ emission spectrum
4. An ab initio study of the ground and first excited state of HCN ↔ HNC isomerization and a calculation of the HNC A → X fluorescence spectrum
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