首页   按字顺浏览 期刊浏览 卷期浏览 Polarization counterpoise corrections to correlated hydrogen bond interaction energies
Polarization counterpoise corrections to correlated hydrogen bond interaction energies

 

作者: Sharilyn K. Loushin,   Clifford E. Dykstra,  

 

期刊: Journal of Computational Chemistry  (WILEY Available online 1987)
卷期: Volume 8, issue 1  

页码: 81-83

 

ISSN:0192-8651

 

年代: 1987

 

DOI:10.1002/jcc.540080110

 

出版商: John Wiley&Sons, Inc.

 

数据来源: WILEY

 

摘要:

AbstractBasis set superposition error in hydrogen‐bonded systems can exaggerate attraction calculated from self‐consistent field energies as well as from electron correlation energies. One cause of this error is the basis set deficiency in describing the charge polarization of one constituent molecule when its bonding partner approaches. That constituent molecule's description is improved partly because of the proximity of the partner's basis functions, independent of real attraction. That polarization‐related error is shown to occur primarily at the SCF level and not at correlated l

 

点击下载:  PDF (251KB)



返 回