Gaussian basis sets for the fourth‐row main group elements, In–Xe

Strömberg, Ann; Gropen, Odd; Wahlgren, Ulf

doi:10.1002/jcc.540040210

Cited by 60 publications

(31 citation statements)

References 17 publications

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“…5 Corresponding iodine sets were constructed in an analogous manner. The (15s,11p,6d) basis of Stromberg et al 16 was augmented with another p shell and the five valence sp exponents optimized, resulting in a ͓5211111111,411111111,3111͔ contraction scheme. Appropriate numbers of optimized d and f polarization functions and s and p diffuse functions ͑Table I͒ were added to the iodine G2͓AE͔ bases.…”

Section: Theoretical Proceduresmentioning

confidence: 99%

Extension of Gaussian-2 (G2) theory to bromine- and iodine-containing molecules: Use of effective core potentials

Glukhovtsev

Pross

McGrath

et al. 1995

The Journal of Chemical Physics

501

299

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Basis sets have been developed for carrying out G2 calculations on bromine-and iodine-containing molecules using all-electron ͑AE͒ calculations and quasirelativistic energy-adjusted spin-orbit-averaged seven-valence-electron effective core potentials ͑ECPs͒. Our recommended procedure for calculating G2͓ECP͔ energies for such systems involves the standard G2 steps introduced by Pople and co-workers, together with the following modifications: ͑i͒ second-order Mo "ller-Plesset ͑MP2͒ geometry optimizations use polarized split-valence ͓31,31,1͔ basis sets for bromine and iodine together with 6-31G(d) for first-and second-row atoms; ͑ii͒ single-point higher-level energies are calculated for these geometries using our new supplemented bromine and iodine valence basis sets along with supplemented 6-311G and McLean-Chandler 6-311G bases for first-and second-row atoms, respectively; and ͑iii͒ first-order spin-orbit corrections are explicitly taken into account. An assessment of the results obtained using such a procedure is presented. The results are also compared with corresponding all-electron calculations. We find that the G2͓ECP͔ calculations give results which are generally comparable in accuracy to those of the G2͓AE͔ calculations but which involve considerably lower computational cost. They are therefore potentially useful for larger bromine-and iodine-containing molecules for which G2͓AE͔ calculations would not be feasible.

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Section: Theoretical Proceduresmentioning

confidence: 99%

Extension of Gaussian-2 (G2) theory to bromine- and iodine-containing molecules: Use of effective core potentials

Glukhovtsev

Pross

McGrath

et al. 1995

The Journal of Chemical Physics

501

299

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“…10 To be consistent with the numbers of different types of contracted basis functions for C and H , we used a (5,24,12/5,2,14/3,13) contraction for the iodine basis. We then augmented the basis with diffuse s, p, and d functions and a polarization f function (with exponents 0.040,0.038,0.030, and 2.57, respectively).…”

Section: Calculationsmentioning

confidence: 99%

Structural Distortion of CH3I in an Ion-Dipole Precursor Complex

Hu¹,

Truhlar²

1994

J. Phys. Chem.

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“…Calculated using the Gaussian-86 program; for a more complete description of the basis set, see Ref. 19. Calculated using the Gaussian-90 program;gauche more stable by 1002 cm-'.…”

Section: Asymmetric Torsionmentioning

confidence: 99%

Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations for 3‐iodopropene

Durig

Tang

Little

1992

J Raman Spectroscopy

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The Raman spectra (3200-10 cm-') of gaseous, liquid and solid and infrared spectra (3200-40 cm-') of gaseous and solid 3-iodopropene, H,C=CHCH,I, were recorded. The fundamental asymmetric torsional transition of the most stable gauche conformer was observed in the Raman and far-infrared spectra of the gas at 95 cm-l. In the Raman spectrum of the liquid a second C-I stretch and two skeletal bending modes were identified for the less stable cis conformer. From a study of the Raman spectrum of the liquid at various temperatures, a value of 648 f 81 cm-' (1.85 f 0.23 kcal mol-I) was determined for the enthalpy difference between the higher energy cis and preferred gauche conformers. These data, along with the dihedral angle for the gaucke conformer obtained from an electron difiaction study, combined with results obtained from ab initiu calculations, allow for an estimate of the potential function governing internal rotation about the C-C bond. The values for the torsional potentid coefficients are V , = -208 & 10, V , = -532 & 10, and V, = 534 f 8 cm-'. This potential is consistent with a dihedral angle ( L CCCI) of 113.0' for the gauche conformer cis to gauche, gauche to gauche and gauche to cis barriers of 160, 904 and 738 cm-', respectively, and an enthalpy difference between the conformers of 580 f 30 cm-' (1.66 f 0.09 kcal mol-'). The asymmetric torsional potential surface, complete equilibrium geometries and vibrational frequencies were calculated using restricted HartreeFock calculations with the STO-3G*, 3-2lG*/medium, a medium-sized combination basis set suitable for a DZ-type contraction of the valence shell orbitals, and the LANLlDZ basis sets. All of these results are discussed and compared with the corresponding quantities obtained for some similar molecules.

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Gaussian basis sets for the fourth‐row main group elements, In–Xe

Abstract: Gaussian basis sets, consisting of 15 s-type, 11 p-type, and 6 d-type functions, for the fourth-row main group elements, In-Xe, are presented. In order to compare these basis sets with larger ones, calculations have been performed in 12 and TeO;?.

Cited by 60 publications

References 17 publications

Extension of Gaussian-2 (G2) theory to bromine- and iodine-containing molecules: Use of effective core potentials

Extension of Gaussian-2 (G2) theory to bromine- and iodine-containing molecules: Use of effective core potentials

Structural Distortion of CH3I in an Ion-Dipole Precursor Complex

Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment, and ab initio calculations for 3‐iodopropene

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