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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

Authors :
Jie Song
Gordon, Mark S.
Deakyne, Carol A.
Wencui Zheng
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