Abstract
A method is presented for the evaluation of one-electron expectation values from Xα multiple-scattering wavefunctions. Application to the hyperfine interaction parameters of NO
2 yields good agreement with experiment.
- Title
- The calculation of one-electron properties from Xα multiple scattering wavefunctions
- Creators
- David A Case - Harvard UniversityMartin Karplus - Harvard University
- Publication Details
- Chemical physics letters, Vol.39(1), pp.33-38
- Date published
- 1976
- Publisher
- Elsevier B.V
- Academic Unit
- Chemistry and Chemical Biology (SAS)
- Language
- English
- Resource Type
- Journal article
- Identifiers
- 991031716801004646