Analytical gradient for geometry optimizations of (H<inf>2</inf> O)<inf>n</inf>^- clusters as described by the PM1 polarizable model

Choi, TH and Jordan, KD (2008) Analytical gradient for geometry optimizations of (H<inf>2</inf> O)<inf>n</inf>^- clusters as described by the PM1 polarizable model. Chemical Physics Letters, 464 (4-6). 139 - 143. ISSN 0009-2614

Plain Text (licence) Available under License : See the attached license file. Download (1kB)

Abstract

Expressions for the analytical gradients of the PM1 polarization model for describing the interaction of excess electrons with water clusters are reported. For the (H2 O)45- cluster, evaluation of the gradient by use of the analytical expressions lead to a factor of five speedup over numerical evaluation of the gradient. © 2008 Elsevier B.V. All rights reserved.

---

Share

Citation/Export:	Select format... Citation - Text Citation - HTML Endnote BibTex Dublin Core OpenURL MARC (ISO 2709) METS MODS EP3 XML Reference Manager Refer
Social Networking:	Share |

---

Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Choi, TH Jordan, KD jordan@pitt.edu JORDAN
Date:	23 October 2008
Date Type:	Publication
Journal or Publication Title:	Chemical Physics Letters
Volume:	464
Number:	4-6
Page Range:	139 - 143
DOI or Unique Handle:	10.1016/j.cplett.2008.09.002
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	0009-2614
Date Deposited:	03 May 2013 14:49
Last Modified:	12 Jun 2021 22:55
URI:	http://d-scholarship-dev.library.pitt.edu/id/eprint/18397

---

Metrics

Monthly Views for the past 3 years

Plum Analytics

Altmetric.com

---

Actions (login required)

View Item