Some Anharmonic Constants of C6H6
✍ Scribed by Elisabetta Cané; Andrea Miani; Agostino Trombetti
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 94 KB
- Volume
- 183
- Category
- Article
- ISSN
- 0022-2852
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📜 SIMILAR VOLUMES
Ab initio molecular orbital (MP2/6-311G(d,p) and CASPT2/ANO) and density functional theory (DFT/IGLO-III) calculations have been applied to determine some basic properties of phenylphosphinidene (C6HsP). Geometries, harmonic vibrational wavenumbers, singlet-triplet energy gaps, heats of formation an
## Abstract The reactions of H/D with C~2~H~6~ and C~3~H~8~ have been studied with both shock‐tube experiments and ab initio transition‐state theory calculations. Rate constants for the reactions of D with C~2~H~6~ and C~3~H~8~ have been measured in reflected shock wave experiments over the tempera