Permanent and induced dipole requirements in ab initio calculations of electron affinities of polar molecules
Journal Article
·
· J. Chem. Phys.; (United States)
Through the use of a molecular pseudopotential method, we determine the a approximate magnitudes of errors that result when electron affinity determinations of polar negative ions are made through ab initio calculations in which the use of a given basis set yields inappropriate values for permanent and induced dipole moments of the neutral molecule. These results should prove useful in assessing the adequacy of basis sets in ab initio calculations of molecular electron affinities for simple linear polar molecules.
- Research Organization:
- Chemical Physics Section, Health and Safety Research Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830
- OSTI ID:
- 6049063
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 71:2; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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