Ab initio calculation of the force field of ethylene
β Scribed by P. Pulay; W. Meyer
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 754 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
The anharmonic force and electric dipole fields of nitrogen trifluoride were obtained from ab initio computations using the second-order Moller-Plesset (MP2) level of theory for the harmonic part of the force field and dipole first derivatives and Hartree-Fock self-consistent field (HF-SCF) for high
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
## Abstract The complete quartic force field of BH~3~ has been converged to the __ab initio__ limit by extrapolation of coreβvalence correlationβconsistent basis set series (ccβpCV__X__Z, __X__ = T, Q, 5) of allβelectron CCSD(T) (coupledβcluster singles and doubles with perturbative triples) energy