Basis set and correlation effects on computed negative ion hydrogen bond energies of the complexes AHn · AHn−1−1: AHn NH3, OH2, and FH

Basis set and correlation effects on com

Basis set and correlation effects on computed positive ion hydrogen bond energies of the complexes AHn · AHn + 1+1: AHn = NH3, OH2, and FH

✍ Janet E. Del Bene 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 574 KB

Basis set expansion and correlation effects on computed hydrogen bond energies of the positive ion complexes AH, \* for AH, = NH3, OHz and FH, have been evaluated. The addition of diffuse functions on nonhydrogen atoms is the single most important enhancement of split-valence plus polarization basi