Electronic spectra and ionization potentials of halogen oxides using the fock space coupled-cluster method
| Title | Electronic spectra and ionization potentials of halogen oxides using the fock space coupled-cluster method |
| Publication Type | Journal Article |
| Year of Publication | 2005 |
| Authors | Vaval, N, Manohar, PUday, Pal, S |
| Journal | Collection of Czechoslovac Chemical Communications |
| Volume | 70 |
| Issue | 7 |
| Pagination | 851-863 |
| Date Published | JAN |
| Type of Article | Article |
| ISSN | 0010-0765 |
| Abstract | The ionization potentials and excitation energies of halogen monoxides and dihalogen oxides are studied using fully size-extensive Fock space version of multi-reference coupled-cluster theory. The low-lying excited states of ClO-, FO-, Cl2O and F2O are obtained along with the ionization spectra of Cl2O and F2O. The adiabatic electron affinity of ClO, FO and the vertical detachment energy of ClO- and FO- are also presented. |
| DOI | 10.1135/cccc20050851 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 2.997 |
Divison category:
Physical and Materials Chemistry