Molecular orbital studies of electrical polarizability tensors
β Scribed by J.A. Hudis; R. Ditchfield
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 698 KB
- Volume
- 77
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Young's modulus E for polyethylene in the chain direction is calculated with molecular orbital theory applied to n-alkanes C3Hs through n-Cl3HZ8 and analyzed with the clusterdifference method. Semiempirical CNDO, MNDO, and AM1 models and ab initio HF/ STO-3G, HF/6-31G, HF/6-31G\*, and MP2/6-31G\* mo
The static polarizabilities, or, of various xanthone analogues (1-19) were estimated by ab initio molecular orbital calculations using the coupled perturbed Hartree-Fock (CPHF) method. The influence of basis sets on the calculated values was examined in detail and the reliability of the ECP approach