ISSN:
1432-2234
Keywords:
NO2, NO 2 + , and NO 2 − , SCF and MC-SCF/CI calculations of ∼
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract SCF and MC-SCF/CI calculations were carried out on the low-lying electronic states of NO2, NO 2 + and NO 2 − , using a double-zeta quality basis set of contracted Gaussian functions. The calculations were performed primarily at the equilibrium geometry (R NO = 2.25 ao, θONO=134 °) of theX 2 A 1 state of NO2. SCF calculations on NO 2 + in a linear conformation were also performed. Results are presented and compared with experiment and other calculations.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00578228
Permalink