Relativistic quantum calculations of spectroscopic properties of Ge2
โ Scribed by K. Balasubramanian
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 504 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0022-2852
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๐ SIMILAR VOLUMES
Ab initio calculations were carried out on CCCN and CCNC in order to predict their spectroscopic constants. Both restricted and unrestricted Hartree-Fock calculations were performed, utilizing a 6-31 G\* basis set. Partial allowance for electron correlation was made by the MP2 method. Both molecules
Ab initio ~on~guration interaction calctdations which employ relativistic effective potentials for Sn are carried out for the X 'Z +, 'I; +, 'A, 'S -, '2 -,31'1, 'II and 'Z + (If) states of SnS. Spectroscopic properties of these states are computed and compared with available experimental results. T