Nagaraju, M. ; Sastry, G. Narahari (2010) Comparative study on formamide-water complex International Journal of Quantum Chemistry, 110 (10). pp. 1994-2003. ISSN 0020-7608
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.223...
Related URL: http://dx.doi.org/10.1002/qua.22368
Abstract
The hydrogen bonding of 1:1 complexes formed between formamide and water molecule have been investigated systematically using Hartree–Fock (HF), hybrid density functional theory (B3LYP), and post-Hartree–Fock (MP2 and CCSD(T)) methods with range of basis sets 6-31G(d), cc-pVXZ (X = D, T, Q) and aug-cc-pVYZ (Y = D, T). Three stable structures are considered on the potential energy surface of formamide and water system. The optimized geometric parameters and interaction energies for various isomers at different levels are estimated. The IR frequencies, intensities, and frequency shifts are reported. This study shows that B3LYP/aug-cc-pVDZ method gives better performance for formamide-water complexes.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| Keywords: | Formamide-Water Complex; Hydrogen Bond; Scaling Factors; ab initio Calculations |
| ID Code: | 108035 |
| Deposited On: | 28 Jul 2017 05:50 |
| Last Modified: | 28 Jul 2017 05:50 |
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