TY - JOUR

T1 - π Electron calculations for predicting non-linear optical properties of molecules

AU - Li, D.

AU - Marks, T. J.

AU - Ratner, Mark A.

PY - 1986/1/1

Y1 - 1986/1/1

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.

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U2 - 10.1016/0009-2614(86)87168-8

DO - 10.1016/0009-2614(86)87168-8

M3 - Article

AN - SCOPUS:0013532575

SN - 0009-2614

VL - 131

SP - 370

EP - 375

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-5

ER -