Schradinger's time independent equation was solved approximately using ihe variational theorem for methane, ammonia, water, and hydrogen fluoride with the kinetic energy operators of the protons included in the Hamiltonian and the electrons and protons described by Slater orbitals. One minimal basi
Pseudopotential studies of the water and hydrogen fluoride molecules
โ Scribed by G. Simons
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 465 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
Different geometrical configurations of the hydrogen fluoride dimer have been studied by SCF LCGO MO calculations expanding the molecular wavefunctions into an extended basis set of gaussian type functions. For the minimum energy geometry a structure with a single linear hydrogen bond between the fl
The reaction mechanism of the a, a and a, /3 elimination of hydrogen fluorides from alkyl fluorides has been studied theoretically. For fluoroethane as a reactant, the transition state (1s) optimized at the level of the 6-31~\*\* basis set shows that the Q, /3 elimination proceeds via a four membere
The hydrogen bond N...H-0 between the water and ammonia molecules has been investigated ab initio using the SCF LCAO MO method. The minimal and extended basis sets of Slater type o:bitak were used. it was found that the energy of the hydrogen bond is equal to 6.44 kcal/mole and the equilibrium separ