Open Access. Powered by Scholars. Published by Universities.^{®}

Articles **1** - **2** of ** 2**

## Full-Text Articles in Physics

The Spectroscopy And Molecular Dynamics Of The High Frequency Ν1 6 Intermolecular Vibrations In Hcn‐‐‐Hf And Dcn‐‐‐Df, B. A. Wofford, M. W. Jackson, Shannon Lieb, J. W. Bevan

#### The Spectroscopy And Molecular Dynamics Of The High Frequency Ν1 6 Intermolecular Vibrations In Hcn‐‐‐Hf And Dcn‐‐‐Df, B. A. Wofford, M. W. Jackson, Shannon Lieb, J. W. Bevan

*Scholarship and Professional Work - LAS*

Gas phase rovibrational analysis of the high frequency intermolecular hydrogen bonded bending overtone 2ν^{0} _{6} [ν_{0}=1132.4783(2) cm^{−} ^{1}] in HCN‐‐‐HF and its corresponding perdeuterated fundamental ν^{1} _{6} [ν_{0}=409.1660(2) cm^{−} ^{1}] are reported. Evaluated rovibrational parameters provide the basis for quantitative modeling of the molecular dynamics associated with this vibration. A quantum mechanical calculation permits determination of the quadratic and quartic force constants *K* _{6} _{6}=537(17) and *K* _{6} _{6} _{6} _{6}=4.98(12) cm^{−} ^{1} which in turn are used to estimate the pertinent cubic band ...

Molecular Dynamics In Hydrogen‐Bonded Interactions: A Preliminary Experimentally Determined Harmonic Stretching Force Field For Hcn‐‐‐Hf, B. A. Wofford, Shannon Lieb, J. W. Bevan

#### Molecular Dynamics In Hydrogen‐Bonded Interactions: A Preliminary Experimentally Determined Harmonic Stretching Force Field For Hcn‐‐‐Hf, B. A. Wofford, Shannon Lieb, J. W. Bevan

*Scholarship and Professional Work - LAS*

Observation of the 2ν_{1} overtone band in the hydrogen‐bonded complex HCN‐‐‐HF permits evaluation of the anharmonicity constant *X* _{1} _{1}=−116.9(1) cm^{−} ^{1} and determination of the anharmonicity corrected fundamental frequency ω_{1}. This information, and available data from previous rovibrational analyses in the common and perdeuterated isotopic species of HCN‐‐‐HF, offer an opportunity for calculation of an approximate stretching harmonic force field. With the assumptions *f* _{1} _{2}=*f* _{2} _{4}=0.0, the remaining force constants (in mdyn/Å) are evaluated as: *f* _{1} _{1}=8.600(20), *f* _{2} _{2}=6 ...