A perturbation theory calculation on the 1ππ* state of formamide
- 1 April 1978
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 68 (7), 3103-3109
- https://doi.org/10.1063/1.436151
Abstract
A hybrid orbital basis and a partitioning perturbation theory procedure were developed to calculate the 1ππ* state of formamide. The calculated energies for the 1ππ* state are uncertain by about 1 eV with the predicted energies ranging from 6.96 to 8.21 eV. The 1ππ* state is extensively mixed with several Rydberg states. To calculate the true 1ππ* state this interaction must be properly accounted for and the calculations cannot be biased in favor of any one state. It is also shown that the common practice of using ground state or triplet ππ* orbitals to describe the 1ππ* state of amides is qualitatively incorrect and can lead to completely wrong conclusions.Keywords
This publication has 5 references indexed in Scilit:
- An ab initio study of formamideTheoretical Chemistry Accounts, 1977
- SCF methods for excited statesInternational Journal of Quantum Chemistry, 1976
- Integral Hellmann‐Feynman computations on H3ABHn—H2ABHn+1 rearrangementsInternational Journal of Quantum Chemistry, 1976
- An application of perturbation theory ideas in configuration interaction calculationsInternational Journal of Quantum Chemistry, 1968
- Polarized Electronic Absorption Spectrum of Amides with Assignments of Transitions1Journal of the American Chemical Society, 1957