Overlapping spheres Xα calculatons of the electron affinities and ionization potentials of ethylene, parabenzoquinone and their perfluoro derivatives

Bloor, J. E.; Paysen, R.A.; Sherrod, R.E.

doi:10.1016/0009-2614(79)80616-8

Cited by 25 publications

(7 citation statements)

References 27 publications

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“…Equation 1 is approximate since it assumes that the energetic effect of charge reorganization due to ionization is nearly balanced by a change in correlation energy. It has been suggested and empirically verified35"38 that these neglected effects could be The nature of the highest occupied orbitals of PBQ has attracted much attention and the following orbital sequences have been proposed: (I) mCBag), n+(1B2u), ^), 2( 8) (6) (10) (16) (II) mCBag), xiOBgJ, x2(Blg) (8) (15) (18) (III) nA^g), xxl^j, x^Big), n+(xB2u) (7) (14) (IV) xx^J, n_(1B3g), x^Big), n+CBJ (17) At present this situation is quite confused. In order to make progress in this discussion, one finds it convenient to distinguish two facets of the problem: the nature and sequence of the orbitals, and the magnitude of the splitting between n+ and n_ energies.…”

Section: Solvatochromy Of Pbq Has Been Studied Carefully Bymentioning

confidence: 99%

A reexamination of the oxygen parameters in the CNDO/S method. Application to UV and photoelectron spectra of p-benzoquinone

Jacques¹,

Fauré²,

Chalvet³

et al. 1981

J. Phys. Chem.

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Section: Solvatochromy Of Pbq Has Been Studied Carefully Bymentioning

confidence: 99%

A reexamination of the oxygen parameters in the CNDO/S method. Application to UV and photoelectron spectra of p-benzoquinone

Jacques¹,

Fauré²,

Chalvet³

et al. 1981

J. Phys. Chem.

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“…Several ab initio [14][15][16][17][18] and semiempirical MO studies [11][12][13][19][20][21] are also available in the literature.…”

Section: Introductionmentioning

confidence: 99%

An ab initio CI study of the ground and excited states of p-benzoquinone

1983

Molecular Physics

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Configuration interaction (C I) studies of ground, n ~r*, ~ ~r* electronically excited singlet and triplet states and of the ionized states (cations) are reported for p-benzoquinone. The splittings between two nrt* states, both for singlet and triplet, are shown to be very small confirming recent experimental results. A lower lying ~rTr* triplet state (aBz.) has been thereby assigned. The photoelectron spectra (PES) for the low-energy ionization region have been assigned. Contrary to the MO ordering, 2b3g(Tr.), lbtg(~g), 4b3g(n~), 5b:u(n.), the CI result predicts that the four first PES bands may be assigned to ~B3g(ng), 2B~u(n.), ~B3. (~.) and 2Blg(lrg) in order of increasing energy.

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“…1971;Lauer etal. 1975;Kobayashi 1975;Wood 1975;Dougherty and McGlynn 1977;Bigelow 1978;Bloor et al 1979;Asbrink -et al 1979;Jacques et al 1981;Ha 1983; for a discussion and detailed references see von ). The two lowest energy 1T ionisations 2b 3u (1T +) and Ib 1gC1T _) and the two oxygen lone pair orbitals 3b3in+) and 4b 2u (n_) are to be found in an interval barely exceeding 1 eV.…”

Section: Application Of the Adc(3) Methods To N2mentioning

confidence: 99%

Recent Progress in a Green's Function Method for the Calculation of Ionisation Spectra

Niessen¹,

Tomasello²,

Schirmer³

et al. 1986

Aust. J. Phys.

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The ADC( n) approximation scheme to the one-particle Green function is briefly outlined [ADC( n) stands for algebraic diagrammatic construction accurate to nth order of perturbation theory]. The solution of the equations can be done either by a pole search algorithm (PSA) or by the Davidson diagonalisation approach CDDA) whose problems and advantages are discussed. The results obtained for N 2 are compared. The methods are applied to interpret the ionisation spectra of p-quinodimethane, p-benzoquinone and to calculate the lowest ionisation energies of the transition metal diatomics CU2, Ag 2 , Cr2 and M0 2 . The ADC(4) equations are computationally very demanding and additional approximations need to be introduced in order to apply this method to any but the smallest systems. Such a simplified model is presented and applied to N2 and CS 2 .

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Overlapping spheres Xα calculatons of the electron affinities and ionization potentials of ethylene, parabenzoquinone and their perfluoro derivatives

Cited by 25 publications

References 27 publications

A reexamination of the oxygen parameters in the CNDO/S method. Application to UV and photoelectron spectra of p-benzoquinone

A reexamination of the oxygen parameters in the CNDO/S method. Application to UV and photoelectron spectra of p-benzoquinone

An ab initio CI study of the ground and excited states of p-benzoquinone

Recent Progress in a Green's Function Method for the Calculation of Ionisation Spectra

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