Monte carlo results for hydrogen bond distributions in liquid water

✍ Scribed by William L. Jorgensen

• Publisher: Elsevier Science
• Year: 1980
• Tongue: English
• Weight: 431 KB
• Volume: 70
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(80)85344-9

✦ Synopsis

Detailed analys-s of the hydrogen bondmg m water have been made from a Monte Carlo simulatton of the hquid at &C. Dlstrlbutmns for hydrogen bond numbers and angles are reported Most monomers are m three or four hydrogen bonds and the average hydrsben bond IS bent ca. 20° I _ Background and procedure In a recent series of papers intermolecular potential functions for the water, hydrogen fluoride, methanol and ammonia duners have been derived from ab imtlo mofecular orbital caIcuiatious and were employed in Monte Carlo statistIca mechamcs simufafions of the hquids [I -63 _ Extensive analyses of the hydrogen bonding in the liquids were provided except in the earhest study which was for water [2 ] . Such mformatlon is of central importance in discussions of structural theories for bquld water [7] and IS also critrcal as a reference for future theoretzal work on the effect of solutes on the solvent's structure. Consequently, the Monte Carlo sunulatlon of water has been extended to yield details on the hydrogen bondmg as presented here. The potential function for the water dimer was obtained from ab mitlo calcuiatxons with the minimal STO-3G basis set [ 1] _ The function yielded structural and thermodynamic results for hquid water of comparable quaIity to those from a potentlat representative of large basis set plus ConfiguratIon interactlon (CI) caIculatlons [2,8] _ Intermediate levels of ab mitlo computations are generally less successful owing, in part, to thexr poorer estimates of hydrogen bond energies 12,395 _ To obtain the hydrogen bonding mformatlon, the Monte Carlo sunulation with the STO-3G potentid was executed for an addltlonal300 000 configurations after the original 375 000 [2] . Tlus also permitted * Quantum and stahstrcal mechamca3 studies of Ltqutds, 9 Part 8 ref. 161.