Effect of proton motion on molecular properties in the BrH ··· NH3complex
- 20 July 1999
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 97 (1) , 167-176
- https://doi.org/10.1080/00268979909482819
Abstract
The nuclear magnetic shielding, electric dipole moment and electric field gradient at the nuclei were studied by ab initio computations as a function of the one-dimensional proton transfer coordinate in BrH ··· NH3. The properties are vibrationally averaged along this reaction coordinate for BrH ··· NH3 and BrD ··· NH3. The effect of a matrix has been approximated, as in previous calculations, by surrounding BrH ··· NH3 with three argon atoms.Keywords
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