## Abstract An __ab initio__ molecular dynamics approach is combined with the semiclassical tunneling method of Makri and Miller, which is applied to estimations of tunneling splitting in the umbrella inversion of ammonia and the intramolecular hydrogen transfer in malonaldehyde. In the application
✦ LIBER ✦
Tunneling splitting in polyatomic molecules: Application to malonaldehyde
✍ Scribed by Mil’nikov, Gennady V.; Yagi, Kiyoshi; Taketsugu, Tetsuya; Nakamura, Hiroki; Hirao, Kimihiko
- Book ID
- 127273321
- Publisher
- American Institute of Physics
- Year
- 2003
- Tongue
- English
- Weight
- 223 KB
- Volume
- 119
- Category
- Article
- ISSN
- 0021-9606
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