Ab initio coupled-cluster study of 2Π radicals in ground and excited states: Application to NCO and NCS

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Abstract

In this paper we report EOM-CC (equation-of-motion coupled-cluster) calculations on the X̄2Π and B̄2Π states of NCO and NCS radicals. Equilibrium bond length, rotational constant, harmonic vibrational frequencies, Renner-Teller parameter and spin-orbit splitting values are presented and compared to the available experimental data. The results show clearly that the calculated molecular parameters are accurate enough to be used in assigning experimental spectra.

Original languageEnglish
Pages (from-to)305-309
Number of pages5
JournalJournal of Molecular Structure
Volume410-411
DOIs
Publication statusPublished - Jan 1 1997

Keywords

  • Ab initio calculations
  • Excited states
  • NCO
  • NCS
  • Radicals

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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