The probabilities of triplet-singlet transitions in aromatic hydrocarbons and ketones

Hameka, Hendrik F.; Oosterhoff, L.J.

doi:10.1080/00268975800100431

Cited by 125 publications

(13 citation statements)

References 26 publications

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“…A generalized estimation based on quantum chemical calculations of the matrix element SO i H f was performed for the latter case to give the value of the matrix element of ~10 cm -1 . For the spin-orbital interaction of the ππ * states, there was only one estimate of the matrix element: 0.3 cm -1 for benzene [21]. These values were used to estimate…”

Section: Quantum Chemical Methods and Techniques For Investigating Momentioning

confidence: 99%

A combined theoretical and experimental study on molecular photonics

et al. 2008

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A detailed account of quantum chemical procedures for estimating the rate constants of the photophysical processes at work in polyatomic organic molecules is given. The results obtained from combined experimental and theoretical research into the spectral-luminescent properties of acridine, 9-aminoacridine, 2,7-dimethyl-9-diphenylaminoacridine, and of their protonated forms are reported. The electronic absorption and fluorescence spectra of acridine have been investigated at room temperature in ethanol solution of varying pH and in other solvents of different chemical nature and polarity. The energy of excited states, the rate constants of the deactivation of the excited states, and the dipole moments obtained by quantum chemical methods for the examined compounds are presented. The findings of the investigations are discussed.

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Section: Quantum Chemical Methods and Techniques For Investigating Momentioning

confidence: 99%

A combined theoretical and experimental study on molecular photonics

et al. 2008

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“…In general, Table I does not contain values of \e(K,R)\ 2 /K 2 for K large enough to include the upper limit of the integral in Eq. (7). However, the contributions to the total cross section from this range are quite small and in practice this remainder was estimated by fitting the integrand with a function depending on K~5.…”

Section: Total Cross Sectionsmentioning

confidence: 99%

Inelastic Scattering of Electrons by the Hydrogen Molecule Ion

Peek

1964

Phys. Rev.

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The inelastic scattering of electrons by H2 + is investigated by means of the first Born approximation. Using the exact electronic wave functions, the integral that must be evaluated to find the differential cross section for fixed internuclear separation is studied for an electronic excitation from the ground state to any discrete excited state. Values related to this integral are tabulated for the processes ls

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“…30,[41][42][43] The spin-orbit coupling matrix becomes diagonal with respect to these triplet states. Consequently, in terms of these triplet excited states superscripted with x,y,z, Eq.…”

Section: Nrpa and Tdamentioning

confidence: 99%

Equations-of-motion method for the spin–orbit coupling of aromatic molecules: Application to the phosphorescence lifetime of benzene

Ito

Kameshima

Shibuya

1996

The Journal of Chemical Physics

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Articles you may be interested inEquation-of-motion coupled-cluster method for ionized states with spin-orbit coupling J. Chem. Phys. 136, 174102 (2012); 10.1063/1.4704894 Theoretical determination of the indirect nuclear spin-spin coupling tensors, nuclear screening tensors, and magnetic susceptibilities of multiply bonded systems via the equationsofmotion method J. Chem. Phys. 84, 3215 (1986); 10.1063/1.450252Application of the equationsofmotion method to the calculation of the indirect nuclear spin-spin coupling tensors A phosphorescence theory for aromatic molecules is formulated in terms of the equations-of-motion method. The theory is applied to the INDO/S calculations on the lowest triplet radiative lifetime of benzene. All the calculations are performed within the spin-same-orbit interaction approximation. The random-phase approximations are found to give better results than the Tamm-Dancoff approximation ͑or the singly excited CI͒. The importance of the spin-other-orbit interactions contributing to the phosphorescence lifetime is discussed from the formula derived in an Appendix.

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The probabilities of triplet-singlet transitions in aromatic hydrocarbons and ketones

Cited by 125 publications

References 26 publications

A combined theoretical and experimental study on molecular photonics

A combined theoretical and experimental study on molecular photonics

Inelastic Scattering of Electrons by the Hydrogen Molecule Ion

Equations-of-motion method for the spin–orbit coupling of aromatic molecules: Application to the phosphorescence lifetime of benzene

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