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Can I read The nonadditive effects in the mixed trimers composed of the water dimer and diatomics H2, HF, HCl, HBr, and ClF on EtoBox?
The nonadditive effects in the mixed trimers composed of the water dimer and diatomics H2, HF, HCl, HBr, and ClF by Michal F Rode; Joanna Sadlej is a Physics and Astronomy article available to read on EtoBox.
What is The nonadditive effects in the mixed trimers composed of the water dimer and diatomics H2, HF, HCl, HBr, and ClF about?
Optimal structures, interaction energies and harmonic vibrational frequencies of the ðH 2 OÞ 2 Á Á Á HX, HX 1⁄4 H 2 , HF, HCl, HBr, and ðH 2 OÞ 2 Á Á Á CIF ternary complexes have been determined from the supermolecular MP4 and CCSD(T) calculations with the aug-cc-pVDZ and the aug-cc-pVTZ basis sets. We located three low-energy configurations on the potential energy surface corresponding to H-bonded cyclic complexes and one linear structure in the case of ðH 2 OÞ 2 Á Á Á CIF and ðH 2 OÞ 2 Á Á Á H 2 . The tunneling motion of the water molecule across the plane of the heavy atom ring was studied. The contribution of the three-body term represents as much as 24% for ðH 2 OÞ 2 Á Á Á HBr and the smallest value of 5% for ðH 2 OÞ 2 Á Á Á H 2 of the total CCSD(T) interaction energy. The nonadditivity originates mainly from the induction effect.
Who reads The nonadditive effects in the mixed trimers composed of the water dimer and diatomics H2, HF, HCl, HBr, and ClF?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Michal F Rode; Joanna Sadlej
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 2003
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)