An ab initio investigation of disiloxane using extended basis sets and electron correlation
Journal Article
·
· Journal of Physical Chemistry
- Univ. of Illinois, Chicago, IL (United States)
- Argonne National Lab., IL (United States); and others
The ab initio structure of disiloxane (H{sub 3}Si-O-SiH{sub 3}) is studied with a series of basis sets of increasing quality, including extended basis sets and explicit electron correlation at the single-reference single-and double-excitation configuration interaction (SDCI) level. The calculated molecular geometry and barrier to linearization of the Si-O-Si bond angle are compared to experimental and previous theoretical values. Results show that the rigorous expansion of the basis set leads to a good agreement with experimental data at the restricted Hartree-Fock (RHF) level. The potential energy curves and force constants for variation of the Si-O-Si angle and the Si-H and Si-O bond lengths are calculated and discussed in relationship to molecular modeling of zeolites and clays. The authors also investigated coupling between the Si-O bond and Si-O bond angle. They discuss the effects of temperature on the comparison between theoretical and experimental results. 46 refs., 4 figs., 4 tabs.
- Research Organization:
- Argonne National Laboratory (ANL), Argonne, IL
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 555294
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 20 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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