An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates

About this item

Title

An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates

Content partner

University of Canterbury Library

Collection

UC Research Repository

Description

In this paper, we outline a general, scalable, and black-box approach for calculating high-order strongly coupled force fields in rectilinear normal mode coordinates, based upon constructing low order expansions in curvilinear coordinates with naturally limited mode-mode coupling, and then transforming between coordinate sets analytically. The optimal balance between accuracy and efficiency is achieved by transforming from 3 mode representation quartic force fields in curvilinear normal mode ...

Read more

Format

Research paper

Research format

Journal article

Date created

2019

Creator

Sibaev, Marat / Crittenden, Deborah

URL

https://hdl.handle.net/10092/105267

Related subjects

Science & Technology / Physical Sciences / Chemistry, Physical / Physics, Atomic, Molecular & Chemical / Chemistry / Physics / POTENTIAL-ENERGY SURFACES / VIBRATIONAL-STATE CALCULATIONS / DEGENERATE PERTURBATION-THEORY / AB-INITIO DETERMINATION / POLYATOMIC-MOLECULES / SPECTROSCOPIC CONSTANTS / HARMONIC APPROXIMATION / ROVIBRATIONAL ENERGIES / QUANTUM-CHEMISTRY / WAVE-FUNCTIONS / coordinate transformation / normal mode coordinates / rectilinear / curvilinear / reduced mode representation / potential energy surface expansion / Chemical Sciences / Engineering / Chemical sciences / Theoretical and computational chemistry / Computational chemistry / Analytical chemistry / Analytical spectrometry / Information and computing sciences / Applied computing / Applications in physical sciences / Physical sciences / Atomic, molecular and optical physics / Atomic and molecular physics / Theoretical quantum chemistry

What is the copyright status of this item?

All Rights Reserved

This item is all rights reserved, which means you'll have to get permission from University of Canterbury Library before using it.

More Information

University of Canterbury Library has this to say about the rights status of this item:

All rights reserved unless otherwise stated

You can learn more about the rights status of this item at: http://hdl.handle.net/10092/17651

What can I do with this item?

You must always check with University of Canterbury Library to confirm the specific terms of use, but this is our understanding:

Non-infringing use

NZ Copyright law does not prevent every use of a copyright work. You should consider what you can and cannot do with a copyright work.

No sharing

You may not copy and/or share this item with others without further permission. This includes posting it on your blog, using it in a presentation, or any other public use.

No modifying

You are not allowed to adapt or remix this item into any other works.

No commercial use

You may not use this item commercially.