Ab initio calculations and spectral simulation of the Ã2A′→X̃2A″ emission of the HPCl radical

Edmond P F Lee, Kam Wah Mok, John M. Dyke, Foo Tim Chau

Research output: Journal article publicationJournal articleAcademic researchpeer-review

18 Citations (Scopus)

Abstract

Geometry optimization and harmonic vibrational frequency calculations were carried out at the B3LYP, MP2 and QCISD levels on some low-lying electronic states of HPCl. Relative energies were calculated up to RCCSD(T)/cc-pV5Z(no h)//RCCSD(T)/cc-pVQZ(no g) level. Franck-Condon factors (FCFs) were computed to simulate the recently, first observed Ã2A′→X̃2A″ emission of the HPCl radical [Whitehead et al., Chem. Phys. Lett. 331 (2000) 483]. Ab initio results and spectral simulations from the present study confirm the assignment of the observed spectrum to the Ã2A′→X̃2A″ emission of the HPCl radical, but some of the previous assignments of the observed vibrational structure have been revised.
Original languageEnglish
Pages (from-to)348-355
Number of pages8
JournalChemical Physics Letters
Volume340
Issue number3-4
DOIs
Publication statusPublished - 1 Jun 2001

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

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