Vibrational studies of the alkane/vapor interface and slow film formation.

Date

2003-09-01

Author

Esentürk, Okan

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https://hdl.handle.net/11511/53297

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Department of Chemistry, Conference / Seminar

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Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H2O) complex Toffolı, Danıele; Sparta, Manuel; Christiansen, Ove (Elsevier BV, 2011-06-24) The vibrational dynamics of the F-(H2O) complex is studied using highly accurate six-dimensional molecular potential energy and dipole moment surfaces calculated at the CCSD (T)/cc-pVQZ and CCSD (T)/augcc-pVTZ levels with a multiresolution approach. The extent of mode-coupling is investigated with full vibrational configuration-interaction (FVCI) calculations. Coriolis coupling effects are also included with the aim to obtain quantitative agreement with the experimental data available. The vibrational absor...

Citation Formats

O. Esentürk, “Vibrational studies of the alkane/vapor interface and slow film formation.,” 2003, vol. 226, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/53297.