A quadratic configuration interaction study of N2O and N2O·−
- 20 June 1999
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 96 (12) , 1735-1737
- https://doi.org/10.1080/00268979909483116
Abstract
The geometries and vibrational frequencies of both N2O and N2O·– were calculated at the QCISD and QCISD(T) levels of theory using aug-cc-pVDZ and aug-cc-pVTZ basis sets. The electron affinity of N2O was determined to be −0.15 eV. This work corroborates an earlier G2 study and suggests that the currently accepted value for the electron affinity, 0.22eV, is in error. This study represents the best calculation to date for the geometry and vibrational frequencies of N2O·−Keywords
This publication has 25 references indexed in Scilit:
- Reinvestigation of the electron affinities of O2 and NOPublished by Elsevier ,2002
- Effects of temperature on the dissociative electron attachment to N2OChemical Physics Letters, 1998
- The lifetimes of gas phase CO2˙− and N2O˙− calculated from the transition probability of the autodetachment process A− → A + e−International Journal of Chemical Kinetics, 1994
- Electron affinities and thermodynamic properties of some triatomic speciesThe Journal of Physical Chemistry, 1992
- Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functionsThe Journal of Chemical Physics, 1992
- Ab initio electronic structure of anionsChemical Reviews, 1987
- Reactions of O− with N2, N2O, SO2, NH3, CH4, and C2H4 and C2H2− with O2 from 300 °K to relative kinetic energies of ∼2 eVThe Journal of Chemical Physics, 1975
- SCF a b-i n i t i o ground state energy surfaces for CO2 and CO2−The Journal of Chemical Physics, 1975
- Thermal Electron Attachment to Nitrous OxideThe Journal of Chemical Physics, 1971
- Some Negative Ion Reactions in Simple GasesPublished by American Chemical Society (ACS) ,1967