A b i n i t i o SCF and CI studies of three states of NH2

Publisher Website
Google Scholar
Abstract
Theoretical calculations have been made for the ? 2B1, ? 2A1,, ? 2B2 states of the NH2 radical using a double‐zeta and double‐zeta‐plus‐ polarization basis sets. With the most extensive basis set and configuration interaction the optimum geometry for the 2B1 state is r=1.029 Å, ϑ=103.1°, while the experimental geometry is r=1.024 Å, ϑ=103.3°. Similarly, the CI geometry for the 2A1 state is r=1.000 Å, ϑ=143.4° while the experimental geometry is r=1.004±0.03 Å, ϑ=144°±5°. The CI excitation energy between these states is Te=11 830 cm−1 compared with the origin of the ?–? transition of 11 122 cm−1 and the barrier to linearity in the 2A1 state by CI is 974 cm−1 compared with the experimental barrier of 777±100 cm−1. The ? 2B2 state is predicted to have the geometry r=1.162 Å, ϑ=47.5° with an excitation energy from the ? 2B1 state of 38640 cm−1.

This publication has 25 references indexed in Scilit: