The van der Waals complex benzene-SF, has been studied theoretically by ab initio calculations using MP2 theory. A C, symmetry has been found for the equilibrium configuration in contrast to the Cs, symmetry derived using a pairwise atom-atom Lennard-Jones potential. Thus, good agreement has been ac
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The vibrational frequency of the donor OH group in the H-bonded dimers of water, methanol and silanol. Ab initio calculations including anharmonicities
โ Scribed by Andreas Bleiber; Joachim Sauer
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 672 KB
- Volume
- 238
- Category
- Article
- ISSN
- 0009-2614
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The additional energy stabilization due to cooperative effects was calculated in extended hydrogen bonded systems O-H..\*O-H.-.O-H with unidirectional (homodromic) orientation of the 0-H groups. A b initio restricted Hartree Fock, MP2 and MP3 calculations with geometry optimization and BSSE correcti