Electron correlation effects in the cohesive properties of ice

✍ Scribed by Sándor Suhai

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 641 KB
• Volume: 228
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00950-3

✦ Synopsis

An infinite cooperative network of hydrogen bonded water molecules has been studied at the Hartree-Fock (HF) level and by including correlation up to the complete fourth order of Msller-Plesset perturbation theory (MP4) using Bloch transformed atomic basis functions of the type TZ( 2df, 2pd). The HF cohesive energy per hydrogen bond of the crystal is -5.30 kcal/mol at Rgc ~2.8804 A as compared with the dimer values of -3.60 kcal/mol and 3.0284 A. For MP2, the binding energy decreases to -6.60 kcal/mol and the lattice contracts to Ro,o -MPZ -2.7416 A (compared with -4.52 kcal/mol at 2.8928 A for the dimer).

Further correlation slightly expands the lattice (to RO,o -MP4 -2.7548 A) and leads to an estimate of the cohesive energy of -6.825 kcal/mol per water molecule in ice.