## Abstract We present quantum mechanical partition functions, free energies, entropies, and heat capacities of 1,3โbutadiene derived from __ab initio__ calculations. Our technique makes use of a reaction pathโlike Hamiltonian to couple all 23 vibrational modes to the largeโamplitude torsion, which
โฆ LIBER โฆ
Thermodynamic calculations for liquid alloys with an application to sodium-potassium
โ Scribed by Umar, I H; Meyer, A; Watabe, M; Young, W H
- Book ID
- 121422438
- Publisher
- Institute of Physics
- Year
- 1974
- Tongue
- English
- Weight
- 909 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0305-4608
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## Abstract The thermodynamic properties of three halocarbon molecules relevant in atmospheric and public health applications are presented from __ab initio__ calculations. Our technique makes use of a reaction pathโlike Hamiltonian to couple all the vibrational modes to a largeโamplitude torsion f