Molecular dynamics and quantum chemical studies on diborane

Date

2003-07-04

Author

Türker, Burhan Lemi

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Within the limitations of AMI (restricted Hartree-Fock) type semiempirical quantum chemical calculations, molecular dynamics of B2H6 system at constant temperature conditions was investigated. Adopting the molecular geometry at an elevated temperature certain molecular orbital characteristics of B2H6 were obtained. Also, the vibrational spectrum at the elevated temperature was compared with the corresponding one at T = 0 K.

Subject Keywords

Vibrational spectra, Austin model 1 calculations, Molecular dynamics, Diborane, Boranes

URI

https://hdl.handle.net/11511/62320

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00202-1

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Molecular dynamics and quantum chemical studies on diborane,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 279–284, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62320.