## Abstract The waterβcatalyzed hydrolysis reaction of carbon disulfide (CS~2~) has been investigated at the levels of HF and MP2 with the basis set of 6β311++G(d,p) using the combined supramolecular/continuum models, in which up to six water molecules are involved in the hydrolysis and the effect
An ab initio study of carbon core-level XPS spectra of fluorinated polyethylene
β Scribed by Robert J. Meier
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 375 KB
- Volume
- 138
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
In the present work, ab initio molecular orbital theory has been used to examine the reaction of atomic fluorine and chlorine with trifluoroacetaldehyde CFsC(O)H. Equilibrium geometries and transition state structures have been fully optimized at the unrestricted second-order Meller-Plesset (UMP2/6-
Ab initio molecular geometries and vibrational frequencies of various isolated vanadate species NO,"-, HVO;-, H2V0;, and V,O;-) were calculated using different pseudopotentials. The relative merits of these were assessed by comparing the calculated molecular parameters with the corresponding values
A comparison is made of various ab initio methods, including density functional methods for the 2A and 2E states of VC. The calculations confirm that the ground state of VC is the 2A state. A 2II state is not well described by a single configuration. The bond length in the 2/% state is 1.65 ~,, the