Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 8.127

Anharmonic molecular force fields

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

Abstract An anharmonic force field is defined as a higher‐order Taylor‐series expansion of the molecular potential energy surface (PES) around a reference geometry, usually chosen to be an equilibrium structure. Force field expansions provide excellent local approximations to PESs, one of the most important theoretical constructs of chemistry. This review deals principally with the definition and physical interpretation of anharmonic molecular force fields, their determination via techniques of electronic structure theory, their transformation among different rectilinear and curvilinear representations, and their utilization. Physical and technical factors leading to more precise and more accurate force fields are also discussed. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

Browse by Topic

Electronic Structure Theory > Ab Initio Electronic Structure Methods

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts