The ICN-INC system: experiment and quantum chemical calculations

U. Samuni*, S. Kahana, R. Fraenkel, Y. Haas, D. Danovich, S. Shaik

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

Photolysis of ICN in an argon matrix leads to the formation of INC, identified by the appearance of three infrared absorption bands. The assignment is confirmed by comparing the vibrational frequencies and absorption band intensities with good quality ab initio calculations. The endothermicity of the isomerization reaction and the ground state barrier to INC formation is also computed. The good agreement between theory and experiment demonstrates the use of quantum chemical calculation as an analytical tool and highlights the partnership of experiment and theory in chemical research.

Original languageEnglish
Pages (from-to)391-397
Number of pages7
JournalChemical Physics Letters
Volume225
Issue number4-6
DOIs
StatePublished - 5 Aug 1994

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