Hydrogen bonding interaction in sarcosine–water complex using ab initio and DFT method

The hydrogen bonding interaction in the Sarcosine (N‐methylglycine)–water complex is studied using ab initio, MP2, and density functional theory (DFT/B3LYP). For this complex, binding energies, dipole–dipole interactions, chemical hardness, and chemical potential have been calculated. Three different basis sets, viz. 6‐311+G, 6‐311++G, and 6‐311++G*, have been used to optimize the geometries by all three methods. The basis set superposition errors are also calculated, and the corrected binding energies are reported for this complex. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005