Methylene excitation energies, transition probabilities, and frequency dependent polarizabilities

Jeffrey A. Nichols, Danny L. Yeager

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

The electronic structure of the low-lying valence states of the polyatomic free radical methylene (CH2) is investigated at two different geometries using multiconfigurational self-consistent field (MC SCF) and multiconfigurational random phase approximation (MC TDHF MC RPA) techniques. Oscillator strengths and polarizabilities of CH2 are also examined with the MC TDHF MC RPA.

Original languageEnglish
Pages (from-to)77-85
Number of pages9
JournalChemical Physics Letters
Volume84
Issue number1
DOIs
StatePublished - Nov 15 1981
Externally publishedYes

Funding

We would E.!c~to thank the National Resourcef or Compufa~onC hemistry( NRCC) (Grant 79-1220) for computationasl upporta nd the Robert A. Welch Foundation( Grant A-730) for researchs upport.I n addition, we are gratefulf or the computationaal .ss~s-tanceo f Dr. HosungS un duzng the mitralp haseso f this research and to Professor Jack Simonsf or pro-mdmg heIpful c~mrne~õns this manuscript.

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