Formation of hydrogen-bonded van der waals molecules: applicability of 3–21G intermolecular interaction energies

✍ Scribed by Pavel Hobza; Rudolf Zahradník

• Publisher: Elsevier Science
• Year: 1981
• Tongue: English
• Weight: 406 KB
• Volume: 82
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(81)85423-1

✦ Synopsis

The 3-21G basis set was applied to the following Hbonded complexes (HF)z, (H20)2, (HCl), , I-I&I *-RF, OCO -HF, HCN--HF, HCI---HF, HF --HCI. The optimized geometries agree well with the 4-316; ones The respective 3-ZIG interactIon energies (3 E) are larger than the 4-3J.G ones, but the differences in AE me smaller when the basis set superposition error is taken into account.