Quantum Mechanical Studies of Molecular Hyperpolarizabilities.
Abstract
The objectives of this effort are threefold: (I) Develop state-of-the-art quantum mechanical methods to predict, from first principles, hyperpolarizabilities of atoms and molecules; (II) Determine why previous theoretical calculations have not been able to even provide order of magnitude estimates of experimental hyperpolarizabilities; and (III) Apply the quantum mechanical techniques developed in this work to predict hyperpolarizabilities and non-linear susceptibilities for a number of atoms and molecules of interest. This effort will provide complementary information to on-going experimental efforts directed toward obtaining hyperpolarizabilities.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 30, 1980
- Accession Number
- ADA086662
Entities
Organizations
- Battelle Memorial Institute