Theoretical study of N20 using semiempirical molecular orbital methods
β Scribed by Cheng Chen; Li-Hwa Lu; Yung-Wei Yang
- Book ID
- 113257708
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 433 KB
- Volume
- 253
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
PM3 calculations of molecular vibrational frequencies are reported for 61 molecules. All techniques were applied to both well-behaved and badly behaved systems. Overall, MIND0/3 and MNDO were found to contain rather large errors whereas AM1 and PM3 were relatively accurate. Since no technique does w
## Abstract The considerations of Walsh rules are extended to rationalize the loss of planarity in the ^1,3^__n__Ο\* states of simple carbonyl and thiocarbonyl molecules. The role of Fermi correlation in shaping the differences between conformations in the singlet and the triplet state is emphasize