Ionization energy calculations of MCl4 (MTi, Zr and Hf)-type molecules by the MS Xα method

Subramanian, V.; Vijayakumar, M.; Ramasami, T.

doi:10.1016/0009-2614(91)80206-d

Cited by 6 publications

(1 citation statement)

References 23 publications

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“…Ti, Zr, or Hf, in particular, have been the subject of many experimental and theoretical investigations. Since the MX 4 compounds where M = Ti, Zr or Hf, and X = F, C1, Br or I are d o systems, the role of the 3d, 4d, 5d and 6s orbitals of Hf are of interest (Hillier and Kendrick 1976;Egdell and Orchard 1978;Tossell 1979;Lohr et al 1980;Pyykko et al 1981;Tse 1981;Veal et al 1988;Subramanian et al 1991Subramanian et al , 1993aSubramanian and Ramasami 1995). The sensitivity of the ligand-to-metal charge transfer (LMCT) energy gap to the relativistic corrections has been studied.…”

Section: Introductionmentioning

confidence: 99%

Comparison of electronic structure of group IV A tetrahalides using MS-Xα calculations

Subramanian

Ramasami

1997

Proc. Indian Acad. Sci. (Chem. Sci.)

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The charge transfer spectral properties of group IVA tetrahalides (where M = Ti, Zr or Hf and X = F, C1, Br or I) have been calculated using the MS-X~ method and compared with experimental values. The order of ligand-to-metal charge transfer energies corresponds to the one-electron oxidation potential of X~X +e-(F-/F, C1-/C1, Br-/Br and I-/I). The dependence of the ligand-tometal charge transfer energies on the optical electronegativity of the ligand has been demonstrated. The nature of bonding of the group IVA tetrahalides has been analysed using the MS-X~ method.

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Section: Introductionmentioning

confidence: 99%

Comparison of electronic structure of group IV A tetrahalides using MS-Xα calculations

Subramanian

Ramasami

1997

Proc. Indian Acad. Sci. (Chem. Sci.)

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The Generalized Parameterization Procedure for Semiempirical MO Method and Calculation of ionization Potentials for the Fourth‐Period Element Molecules

Chen

Sun³

1997

J Chinese Chemical Soc

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This study presents a set of the generalized parameters from a unique resource for the elements which are from the first‐period to the fourth‐period (H to Xe). In addition, these series of parameters are used to examine forty‐five compounds consisting of the fourth‐period elements and the second‐period transition metal elements. Herein, the major calculation theory applied is the s‐p‐d INDO MO method. To verify the reliability of the molecular calculations, similar calculations of the STO‐3G and STO‐3G* ab inito methods, along with the semiempirical PM3 and AM1 methods are also compared. Results in this study demonstrate that the s‐p‐d INDO MO computed with the generalized parameter is the best available method.

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Calculation of charge transfer energies and ionization potentials of MoS42− and WS42− complexes using the multiple scattering Xα method

Subramanian

Vijayakumar

Ramasami

1993

Journal of Molecular Structure: THEOCHEM

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Ionization energy calculations of MCl4 (MTi, Zr and Hf)-type molecules by the MS Xα method

Cited by 6 publications

References 23 publications

Comparison of electronic structure of group IV A tetrahalides using MS-Xα calculations

Comparison of electronic structure of group IV A tetrahalides using MS-Xα calculations

The Generalized Parameterization Procedure for Semiempirical MO Method and Calculation of ionization Potentials for the Fourth‐Period Element Molecules

Calculation of charge transfer energies and ionization potentials of MoS42− and WS42− complexes using the multiple scattering Xα method

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