The diradical (CH3)2CHN and its isomeric molecule (CH3)2C=HN: Generation and characterization

Sun Zheng, Wang Dong, Ding Rui, Ge Maofa, Wang Dianxun, Chau Foo-Tim, Kam Wah Mok

Research output: Journal article publicationJournal articleAcademic researchpeer-review

7 Citations (Scopus)

Abstract

An overview is given of the new experimental conditions that allowed to generate the short-lived species, as well as the PE spectra of the diradical (CH3)2C=NH which results from isomerization. In order to assign the PE bands, G2 and improved density functional theory (DFT) calculations are performed. The assignment of the PE spectrum is based on the Koopmans approximation to an ab initio self-consistent field calculation applying a 6-31G** basis set.
Original languageEnglish
Pages (from-to)293-299
Number of pages7
JournalJournal of Chemical Physics
Volume119
Issue number1
DOIs
Publication statusPublished - 1 Jul 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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