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 language | English |
---|---|
Pages (from-to) | 77-85 |
Number of pages | 9 |
Journal | Chemical Physics Letters |
Volume | 84 |
Issue number | 1 |
DOIs | |
State | Published - Nov 15 1981 |
Externally published | Yes |
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.