Application of Schwinger perturbation theory in electron diffraction analysis Part II. Bent XY2-type molecules

Systematic computational studies on the dihydrides and dihalides of group 14 elements have been performed, for their ground state and first excited state. We present equilibrium geometries of the lowest lying singlet and triplet states and singlet-triplet energy separation data on the whole series obtained by the CCSD(T) method. Scalar relativistic effects are taken into account by applying effective core potentials (ECP) from the fourth period on. The performance of two sets of core potentials is compared and set against previous theoretical results and available experimental information. Expected trends and anomalies in the variation of geometrical parameters are discussed.

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“…t Reference 66. u r e from ED + SP, ref . v r e from ED + SP, ref . w Reference 69. x Reference 70. y Reference 71. z Reference 72.…”

Section: Resultsmentioning

confidence: 99%

Molecular Structure of Carbene Analogues: A Computational Study

Szabados

Hargittai

2003

J. Phys. Chem. A

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“…The ED data of SnBr 2 , SnI 2 , and PbX 2 (X = F, Br, I) have been used repeatedly − to test different approaches of the joint ED/SP analysis of Spiridonov and co-workers …”

Section: Monomersmentioning

confidence: 99%

Molecular Structure of Metal Halides

2000

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“…The geometry of SnBr 2 was investigated by electron diffraction (ED) several times in the past. Apart from the very early studies in the 1940s and 1950s by Lister and Sutton and Akishin et al, where only the bond lengths could be determined, Spiridonov and co-workers studied SnBr 2 in a series of papers as one of their test cases in their development of the joint electron diffraction and vibrational analysis of simple molecules. − The composition of the vapor was not considered in either case.…”

Section: Introductionmentioning

confidence: 99%

Molecular Structure and Thermochemistry of Tin Dibromide Monomers and Dimers. A Computational and Electron Diffraction Study

et al. 2004

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The molecular structure of tin dibromide was investigated by high-level computational methods and gasphase electron diffraction. The structural and vibrational characteristics of both SnBr 2 and Sn 2 Br 4 were determined by computations. To reach an agreement between computed and experimental bond lengths for SnBr 2 , very large bases and correlated methods are needed. For the dimer Sn 2 Br 4 , two low-energy geometries were found, one with C s and the other with C 2V symmetry, the former with somewhat lower energy. Thermodynamic functions for gaseous SnBr 2 and Sn 2 Br 4 and their dimerization reaction have been calculated on the basis of the computed structures.

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Application of Schwinger perturbation theory in electron diffraction analysis Part II. Bent XY2-type molecules

Cited by 23 publications

References 12 publications

Molecular Structure of Carbene Analogues: A Computational Study

Molecular Structure of Carbene Analogues: A Computational Study

Molecular Structure of Metal Halides

Molecular Structure and Thermochemistry of Tin Dibromide Monomers and Dimers. A Computational and Electron Diffraction Study

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