Ab initio studies of the beryllium aquahydroxocomplexes
Saved in:
| Title: | Ab initio studies of the beryllium aquahydroxocomplexes |
|---|---|
| Authors: | Rozmanov, Dmitry A. rozmanov@mail.ru, Sizova, Olga V.1, Burkov, Kim A.1 |
| Source: | Journal of Molecular Structure: THEOCHEM. Dec2004, Vol. 712 Issue 1-3, p123-130. 8p. |
| Subjects: | Vibrational spectra, Linear algebra, Line geometry, Molecular spectroscopy, Spectrum analysis |
| Abstract: | Abstract: The structural parameters of the solvated beryllium aqua and hydroxocomplexes were optimized by RHF, MP2 and DFT/B3LYP methods using DZV basis set augmented with a single set of polarized functions. Vibrational spectra were calculated and discussed in terms of the shift of the total symmetric stretching metal–water vibrational band with increasing degree of hydrolysis. The shift of 118cm-1 has been calculated in agreement with experimental data. Be–O distances, bond orders and charge transfer, in the complexes were discussed. Less demanding RHF method was found to be suitable for calculations of the solvated beryllium cation. [Copyright &y& Elsevier] |
| Copyright of Journal of Molecular Structure: THEOCHEM is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
|---|---|
| Header | DbId: egs DbLabel: Engineering Source An: 15670230 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
| IllustrationInfo | |
| Items | – Name: Title Label: Title Group: Ti Data: Ab initio studies of the beryllium aquahydroxocomplexes – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Rozmanov%2C+Dmitry+A%2E%22">Rozmanov, Dmitry A.</searchLink><i> rozmanov@mail.ru</i><br /><searchLink fieldCode="AR" term="%22Sizova%2C+Olga+V%2E%22">Sizova, Olga V.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Burkov%2C+Kim+A%2E%22">Burkov, Kim A.</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%3A+THEOCHEM%22">Journal of Molecular Structure: THEOCHEM</searchLink>. Dec2004, Vol. 712 Issue 1-3, p123-130. 8p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Vibrational+spectra%22">Vibrational spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Linear+algebra%22">Linear algebra</searchLink><br /><searchLink fieldCode="DE" term="%22Line+geometry%22">Line geometry</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+spectroscopy%22">Molecular spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Spectrum+analysis%22">Spectrum analysis</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract: The structural parameters of the solvated beryllium aqua and hydroxocomplexes were optimized by RHF, MP2 and DFT/B3LYP methods using DZV basis set augmented with a single set of polarized functions. Vibrational spectra were calculated and discussed in terms of the shift of the total symmetric stretching metal–water vibrational band with increasing degree of hydrolysis. The shift of 118cm-1 has been calculated in agreement with experimental data. Be–O distances, bond orders and charge transfer, in the complexes were discussed. Less demanding RHF method was found to be suitable for calculations of the solvated beryllium cation. [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Molecular Structure: THEOCHEM is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=15670230 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.theochem.2004.10.011 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 123 Subjects: – SubjectFull: Vibrational spectra Type: general – SubjectFull: Linear algebra Type: general – SubjectFull: Line geometry Type: general – SubjectFull: Molecular spectroscopy Type: general – SubjectFull: Spectrum analysis Type: general Titles: – TitleFull: Ab initio studies of the beryllium aquahydroxocomplexes Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Rozmanov, Dmitry A. – PersonEntity: Name: NameFull: Sizova, Olga V. – PersonEntity: Name: NameFull: Burkov, Kim A. IsPartOfRelationships: – BibEntity: Dates: – D: 31 M: 12 Text: Dec2004 Type: published Y: 2004 Identifiers: – Type: issn-print Value: 01661280 Numbering: – Type: volume Value: 712 – Type: issue Value: 1-3 Titles: – TitleFull: Journal of Molecular Structure: THEOCHEM Type: main |
| ResultId | 1 |
