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Theoretical investigations of acetylcholine (ACh) and acetylthiocholine (ATCh) using ab initio and effective fragment potential methods
Theoretical investigations of acetylcholine (ACh) and acetylthiocholine (ATCh) using ab initio and effective fragment potential methods
- Source :
- Journal of Physical Chemistry A. Dec 23, 2004, Vol. 108 Issue 51, p11419, 14 p.
- Publication Year :
- 2004
-
Abstract
- The effects of n water molecules (n=1, 2, 3) on the conformational potential energy surface (PES) of acetylcholine (ACh) and acetylthiocholine (ATCh) using both the effective fragment potential method and fully ab initio calculations at a higher level is studied. The results demonstrate that the Hartree-Fock (HF) based EFP1 method can well represent the fully ab initio HF method.
Details
- Language :
- English
- ISSN :
- 10895639
- Volume :
- 108
- Issue :
- 51
- Database :
- Gale General OneFile
- Journal :
- Journal of Physical Chemistry A
- Publication Type :
- Academic Journal
- Accession number :
- edsgcl.127771450