Ab initio potential energy surfaces for N\*O, calculated with the CCSD (T) method using [4s, 3p, 2p, 1 f] and [ Ss, 4p, 2d, If] AN0 basis sets are reported. The predicted equilibrium geometry, force constants and harmonic frequencies are in gaod agreement with experiment. The calculated band origina
Ab initio prediction of the vibrational frequencies of N2S
โ Scribed by Adrian T. Wong; George B. Bacskay
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 581 KB
- Volume
- 217
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
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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