DeFusco, Albert Angelo
(2008)
Many body interactions of neutral and charged hydrogen bonded clusters.
Doctoral Dissertation, University of Pittsburgh.
(Unpublished)
Abstract
Water clusters play a pivotal role in many chemical and biological processes. Understanding the molecular-level interactions between water molecules will greatly improve our understanding of these processes. Using high-level ab initio methods, a new classical force field model for water that accurately describes intermolecular interactions has been developed. This force field has been implemented as part of our Drude Model approach to study excess electron interactions with water clusters. The resulting potentials provide a description of neutral and anionic water clusters close to that obtained by much more computationally demanding high-level ab initio electronic structure calculations.
Share
| Citation/Export: |
|
| Social Networking: |
|
Details
| Item Type: |
University of Pittsburgh ETD
|
| Status: |
Unpublished |
| Creators/Authors: |
|
| Date: |
29 October 2008 |
| Date Type: |
Completion |
| Defense Date: |
11 June 2008 |
| Approval Date: |
29 October 2008 |
| Submission Date: |
14 July 2008 |
| Access Restriction: |
No restriction; Release the ETD for access worldwide immediately. |
| Institution: |
University of Pittsburgh |
| Schools and Programs: |
Dietrich School of Arts and Sciences > Chemistry |
| Degree: |
PhD - Doctor of Philosophy |
| Thesis Type: |
Doctoral Dissertation |
| Refereed: |
Yes |
| Uncontrolled Keywords: |
electron attachment; excess electron; water cluster anions; water clusters; water model |
| Other ID: |
http://etd.library.pitt.edu/ETD/available/etd-07142008-121747/, etd-07142008-121747 |
| Date Deposited: |
10 Nov 2011 19:51 |
| Last Modified: |
15 Nov 2016 13:45 |
| URI: |
http://d-scholarship.pitt.edu/id/eprint/8371 |
Metrics
Monthly Views for the past 3 years
Plum Analytics
Actions (login required)
 |
View Item |
![[feed]](/images/feed-icon-32x32.png){kind=icon}