Ab initio geometry, quartic force field, and vibrational frequencies for P[sub 4]
β Scribed by Joakim Persson, B.; Taylor, Peter R.; Lee, Timothy J.
- Book ID
- 117992177
- Publisher
- American Institute of Physics
- Year
- 1997
- Tongue
- English
- Weight
- 361 KB
- Volume
- 107
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.474868
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π SIMILAR VOLUMES
The ab initio SCF, MCSCF and MP2 molecular energies, gradients and Hessians have been evaluated at 33 points for the ground electronic state of the o-benzyne molecule. The corresponding potential energy surfaces have been fitted to obtain a quartic force field from which the fundamental frequencies
The quartic force fields of BHs and BeH, have been computed ab initio using an augmented coupled cluster (CCSD(T) ) method and basis sets of spdf and spdfg quality. For BH,, the computed spectroscopic constauts are in very good agreement with recent experimental data, and definitively confirm misass
The &monk foice field of mgh&neimine (HzCNH) in the A' symmetry species has been calculated.from ab initiq SCF wavefunctions and is compared with the force Gel& of ethylene and formaldehyde. Vibrational frequenties and normal modes of vibrations have been calculated in o&er to give an explanationof