The quantum chemical calculation of environmental effects: A comparative study of charge separation in water dimers

Sanhueza, José Eduardo; Tapia, O.

doi:10.1016/0166-1280(82)80160-7

Cited by 21 publications

(8 citation statements)

References 22 publications

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“…(c) Oxygen Matrix. Preliminary experiments with NH3-02 indicated that there is a dramatic dependence of the NH3 spectrum on temperature in the range [10][11][12][13][14][15][16][17][18][19][20] K. This is probably related to the possibility of 02 molecular reorientation (Note: there exists a phase transition for the pure 02 crystal at 22.8 K). This sensitivity makes an accurate comparison between NH3-02 and HI-NH3-02 spectra in the NH3 stretching and bending regions difficult.…”

Section: Resultsmentioning

confidence: 99%

Spectroscopic evidence for proton transfer within the bimolecular complex hydrogen iodide-ammonia trapped in cryogenic matrixes

Schriver¹,

Schriver²,

Perchard³

1983

J. Am. Chem. Soc.

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Section: Resultsmentioning

confidence: 99%

Spectroscopic evidence for proton transfer within the bimolecular complex hydrogen iodide-ammonia trapped in cryogenic matrixes

Schriver¹,

Schriver²,

Perchard³

1983

J. Am. Chem. Soc.

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“…(4). The results, presented in our previous paper [1] can be obtained through an expansion of the operator V= A (JIB p&, by inserting the series (14). In order to account for the normalization correction properly we are going to expand, however, the normalized operator (3).…”

Section: Comparison With Previous Resultsmentioning

confidence: 99%

“…where p is the dipole-moment operator and g is the reaction-field factor, which can be estimated to be around 0.01 in atomic units [13,14]. The formulas of low-order…”

Section: Of Ref 1 In This Model We Have a =P B=gpmentioning

confidence: 99%

Normalization corrections to perturbation theory for the time-independent nonlinear Schrödinger equation

Ángyán

Śurján

1991

Phys. Rev. A

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Brief Reports are accounts of completed research which do not warrant regular articles or the priority handling given to Rapid Communications; however, the same standards of scienttftc quality apply. (Addenda are included in Brief Reports )A .Brief Report may be no longer than 3~printed pages and must be accompanied by an abstractThe. same publication schedule as for regular articles is followed, and page proofs are sent to authors In higher orders of the Rayleigh-Schrodinger-type perturbation theory for nonlinear time-independent Hamiltonians care should be taken about the normalization in the wave-function-dependent perturbation operator. Low-order results, which have been presented earlier [P. R. Surjan and J. Angyan, Phys.Rev. A 28, 45 (1983)],remain valid; nevertheless, small corrections appear for higher orders (n~3). Explicit expressions are given for the energy correction in the generalized reaction-field theory in terms of nonlocal polarizabilities and reaction-field response functions.

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“…The influence of metal ions on the proton transfer in a hydrogen bond has been the subject of several papers. , The effects of external ions on proton transfer in the (H 2 O···H···OH 2 ) + system were described as a Coulombic interaction between a point charge modeling the external ions and the proton by Scheiner et al , A crystal field constructed by a self-consistent set of point charges was developed by Gejii et al …”

Section: Introductionmentioning

confidence: 99%

Theoretical Studies of the Effects of Metal Ions on the Hydrogen Bonding of Potassium Hydrogen Diacetate

Bian

1997

J. Phys. Chem. A

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Studies on the proton-transfer potential energy curves for the potassium hydrogen diacetate system with a short asymmetric hydrogen bond (O‚‚‚O, 2.476 Å) were carried out by means of ab initio molecular orbital theory and density functional theory. The ab initio theory at the MP2/6-31G* level predicts an asymmetric single-well potential energy function with an O-H distance of 0.998 Å. The asymmetric property of the hydrogen bond is ascribed to the asymmetric distribution of a crystal field constructed by neighboring potassium ions. It is found that the static electric field generated by modeling point charges cannot substitute the role of metal ions in the crystal environment. The computation results show that the hydrogen-bond proton in the free dimer [H(CH 3 COO) 2 ] -would oscillate between the carboxyl and carboxylate groups, since a relatively flat potential well is found for the H bond. In addition, the performance of both the local approximation DFT SVWN method and the DFT B3P86 method with nonlocal correction is tested in this study, and the latter is found to be comparable with the ab initio calculation at the MP2/6-31G* level.

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The quantum chemical calculation of environmental effects: A comparative study of charge separation in water dimers

Cited by 21 publications

References 22 publications

Spectroscopic evidence for proton transfer within the bimolecular complex hydrogen iodide-ammonia trapped in cryogenic matrixes

Spectroscopic evidence for proton transfer within the bimolecular complex hydrogen iodide-ammonia trapped in cryogenic matrixes

Normalization corrections to perturbation theory for the time-independent nonlinear Schrödinger equation

Theoretical Studies of the Effects of Metal Ions on the Hydrogen Bonding of Potassium Hydrogen Diacetate

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