An ab initio calculation of the vibrational frequencies of NH2− and its isotopomers
✍ Scribed by Peter Botschwina
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 111 KB
- Volume
- 117
- Category
- Article
- ISSN
- 0022-2852
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
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
With the two \(\mathrm{HCl}\) bond lengths held fixed at the monomer vibrational ground state value ( \(r_{0}\) \(=1.284 \dot{\AA})\) we have calculated a four-dimensional ab initio potential energy surface of the \(\mathrm{HCl}\) dimer at 400 nuclear geometries covering energies within \(1000 \math
For the % 'B,, g 'A, and 6 ' B, electronic states of the NH,+ molecular ion we have calculated ab initio points on the potential energy surfaces using a complete second-order configuration interaction calculation for the six valence electrons. For the % and fi states the rotation-vibration energies