✦ LIBER ✦
Atomic-number dependence of relativistic effects on chemical bonding using the non-relativistic and relativistic discrete-variational Xα methods
✍ Scribed by Jun Onoe; Rika Sekine; Kazuo Takeuchi; Hirohide Nakamatsu; Takeshi Mukoyama; Hirohiko Adachi
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 365 KB
- Volume
- 217
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
We have performed molecular orbital calculations to study the relativistic effects on chemical bonding in hexafluoride molecules such as SF,, SeFs, MoF,, TeF,, WFs, and UF6, using the nonrelatiyistic and relativistic discrete-variational XLY methods. The atomionumber dependence of the relativistic effects was examined by means of bond overlap population analysis. It is found that the relativistic effects become remarkably important for the molecules containing the elements with atomic number larger than 50.