### Abstract

The vector (observable) part of the hyperpolarizability tensor for frequency doubling, β_{vec}( -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 |

### Fingerprint

### 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.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 131, no. 4-5, pp. 370-375. https://doi.org/10.1016/0009-2614(86)87168-8

}

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

VL - 131

SP - 370

EP - 375

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-5

ER -