Accurate calculation of the binding energy of the water dimer
โ Scribed by Yi-Bo Wang; Fu-Ming Tao; Yuh-Kang Pan
- Book ID
- 113258481
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 397 KB
- Volume
- 309
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The eight verhcal valence ionization energies of the water dimer are calculated by the ACI method. EwAlcnt agreement wlh mcxwementsof the lirst and second lomzauon energws is found. Calculations of the remaining SW iomzatlon enrrges IS found. Calculations of the remvnmg su ionization energrcs are su
## Abstract The interaction energy between two water molecules A and B is calculated by the method described in Paper I [1], previously applied for the interaction between two helium atoms (Paper II) [2]. This interaction energy is obtained as the difference between the energies of the complex (A +
Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation