Abstract
The vector (observable) part of the hyperpolarizability tensor for frequency doubling, βvec( -2ω; ω, ω), is calculated using perturbation theory and the PPP model Hamiltonian. Calculations for a dozen representative molecules show that this method yields results in excellent agreement with experiment both for fairly strong and for quite weak optical non-linearity. Thus PPP-type calculations should be useful in understanding π electron molecular non-linear optical properties.
| Original language | English |
|---|---|
| Pages (from-to) | 370-375 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 131 |
| Issue number | 4-5 |
| DOIs | |
| Publication status | Published - 1986 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
Cite this
π Electron calculations for predicting non-linear optical properties of molecules. / Li, D.; Marks, Tobin J; Ratner, Mark A.
In: Chemical Physics Letters, Vol. 131, No. 4-5, 1986, p. 370-375.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - π Electron calculations for predicting non-linear optical properties of molecules
AU - Li, D.
AU - Marks, Tobin J
AU - Ratner, Mark A
PY - 1986
Y1 - 1986
N2 - The vector (observable) part of the hyperpolarizability tensor for frequency doubling, βvec( -2ω; ω, ω), is calculated using perturbation theory and the PPP model Hamiltonian. Calculations for a dozen representative molecules show that this method yields results in excellent agreement with experiment both for fairly strong and for quite weak optical non-linearity. Thus PPP-type calculations should be useful in understanding π electron molecular non-linear optical properties.
AB - The vector (observable) part of the hyperpolarizability tensor for frequency doubling, βvec( -2ω; ω, ω), is calculated using perturbation theory and the PPP model Hamiltonian. Calculations for a dozen representative molecules show that this method yields results in excellent agreement with experiment both for fairly strong and for quite weak optical non-linearity. Thus PPP-type calculations should be useful in understanding π electron molecular non-linear optical properties.
UR - http://www.scopus.com/inward/record.url?scp=0013532575&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0013532575&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(86)87168-8
DO - 10.1016/0009-2614(86)87168-8
M3 - Article
AN - SCOPUS:0013532575
VL - 131
SP - 370
EP - 375
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-5
ER -