A Hartree-Fock based self-consistent crystal field method is employed to calculate molecular dipole moment derivatives of HCN in the solid. Qualitative agreement with experiment is obtained for the changes in the stretching normal coordinates molesular dipole moment derivatives, when going from the
The dipole moment of HCN in the crystal
β Scribed by D.G. Bounds; A. Hinchliffe; R.W. Munn; R.J. Newham
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 309 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Ab initio molecular orbi'c31 &xl&ions on +Jc isolated HCN molecule in axial electric fields have been used in
wn~unction with local fie!d theory to estimate that the effective dipole of ECN in its two crystalline forms is some 50% tiger than in the gas phase. i '.
π SIMILAR VOLUMES
The dipole moment of the lowest II bending state of \((\mathrm{HCN})_{2}\) has been determined by tunable far-infrared Stark spectroscopy to be 6.023(31) D. This represents a reduction in dipole moment of \(0.54(5)\) D relative to the ground state, which is over five times too large for simple harmo