The role of potential anisotropy in the dynamics of the CH chromophore in CHX3 (C3v) symmetric tops
โ Scribed by David Luckhaus; Martin Quack
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 671 KB
- Volume
- 205
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
We report ab initio (SCF-MP2 and CI ) calculations on the three-dimensional anharmonic potential and dipole functions of the coupled vibrational modes of the CH chromophore in CD2HF. Predictions of fundamental and overtone spectra are obtained from 3D solutions of the vibrational SchriSdinger equati
Rcccivcd 14 Scptcmbcr 1970 Anisotropies 01 the 13C shielding constant @UC) for CIinI and Cll+!X arc obtained from 'k SMi1 studies of these molcculcs in the ncmatic solvents. The results arc compnrcd with the Lhcorctkal vnlues obtained by the molccuklr orhitnl cnlculxtions using thz current theory. T