Calculation of the second-order electronic polarizabilities of some organic molecules. Part 1

Docherty, Vincent J.; Pugh, D.; Morley, John

doi:10.1039/f29858101179

Cited by 153 publications

(69 citation statements)

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“…. However, semiempirical sos calculations require information about many states of the system, such as the spectra and transition dipole derived from the configuration interaction (a) [18] and the number of excited states needed in the summations [44]. Therefore, to avoid the difficulties connected with perturbation expansion, the finite-field method within the semiempirical framework implemented in the MOPAC package is adopted in our calculations.…”

Section: Quantum Chemical Approachesmentioning

confidence: 99%

Semiempirical calculations of molecular polarizabilities and hyperpolarizabilities of polycyclic aromatic compounds

Lee

1992

Int J of Quantum Chemistry

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The correlation of 2D conjugation and the nonlinear properties of a series of polycyclic aromatic compounds were studied by performing semiempirical calculations using the MOPAC package. For linear polyacenes, both linear and nonlinear properties are found to be increased as the number of six-membered rings increases. In general, the polarizabilities, (a), and second hyperpolarizabilities, (y), are found to correlate very well with total resonance energies. In the case of first hyperpolarizabilities, (p), symmetry is the dominating factor. 0 1992 John Wiley & Sons, Inc.

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Section: Quantum Chemical Approachesmentioning

confidence: 99%

Semiempirical calculations of molecular polarizabilities and hyperpolarizabilities of polycyclic aromatic compounds

Lee

1992

Int J of Quantum Chemistry

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“…7 Morley et al 8 have achieved convergence within the first 50 states of polyenes. On the other hand, Docherty and co-workers 29 have shown that convergence could not be achieved in the case of 4,4'-N,N-dimethyl amino nitrostilbene. While in the SOS scheme, it can be claimed that the parametrization of the model Hamiltonian somehow includes the effects of higher order excitations and therefore it is inappropriate to include higher excitations, there is no convincing physical basis for this argument and it is largely an article of faith.…”

Section: Methodsmentioning

confidence: 99%

Nonlinear optical properties of linear chain phosphazenes, (PN)x

Jha

Krishnan

Das

et al. 2002

The Journal of Chemical Physics

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Quantum and tensorial modeling of multipolar nonlinear optical chromophores by a generalized equivalent internal potentialThe correlated Pariser-Parr-Pople model Hamiltonian for interacting -electrons is employed for calculating frequency dependent linear polarizability as well as first and second hyperpolarizabilities of linear chain phosphazenes ͑-PvN-͒ x ͑xϭ3-6͒. The model parameters for phosphorus and nitrogen are obtained by comparing the theoretical excitation energies with experimental spectra of the known phosphazene systems. The optical gap of the phosphazene oligomers extrapolates to 3.7 eV compared to 2.8 eV of their organic analogs, namely, the polyenes. The linear polarizability of the phosphazene systems are comparable to those of the polyenes. However, the third harmonic generation coefficients are smaller at the same excitation energies. The power law exponent for the third harmonic generation coefficient in phosphazenes is also much smaller than that in polyenes. The second harmonic generation coefficients of the phosphazenes are smaller than those of the push-pull polyenes. Introduction of terminal push-pull groups on phosphazenes does not significantly improve the second harmonic generation response of these systems.

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“…The effect of each such factor can be represented through the action of a propagator, G , in combination with the operator, H i . If after the action of the first q terms in the product, involving the virtual absorption of photon energy, (22) tic! = A(w1 + 0 2 + 0 3 + ... + w q ) , the state, n, occurs in the wave function, then the effect of the next factor on this term produces a contribution from the state m, of the form…”

Section: Eq (10) Becomesmentioning

confidence: 99%

On the calculation of the hyperpolarizabilities of organic molecules by the sum over virtual excited states method

Morley¹,

Pavlides

Pugh

1992

Int J of Quantum Chemistry

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The version of time-dependent perturbation theory commonly used in the calculation of the hyperpolarizabilities of organic molecules through an expansion over electronic excited states is briefly rederived by a direct method, simplified for application to the nonresonant case. The application of the method within the framework of semiempirical quantum theory and singly and doubly excited configuration interaction is described. A particular parametrization of the cnoo/s method (CNDO/VS) that has been successful in estimating molecular p values for polar aromatic molecules is reviewed. Applications of the method to the interpretation of the molecular and crystal second-order properties of 2-(a-methylbenzylamino)-5-nitropyridine (MBANP) and to the calculation of the y tensor for various types of conjugated compounds are given.

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Calculation of the second-order electronic polarizabilities of some organic molecules. Part 1

Cited by 153 publications

References 0 publications

Semiempirical calculations of molecular polarizabilities and hyperpolarizabilities of polycyclic aromatic compounds

Semiempirical calculations of molecular polarizabilities and hyperpolarizabilities of polycyclic aromatic compounds

Nonlinear optical properties of linear chain phosphazenes, (PN)x

On the calculation of the hyperpolarizabilities of organic molecules by the sum over virtual excited states method

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