An extension of the virial theorem for general wave functions

The extended virial theorem presented is valid for any kind of wave function within the Born–Oppenheimer approximation using finite local one-electron basis sets. An extension of the virial theorem in the Born–Oppenheimer framework is presented, which is valid for arbitrary (not necessarily variatio...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics letters 2007-11, Vol.449 (1), p.221-226
Main Authors: Tasi, Gyula, Mayer, István
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The extended virial theorem presented is valid for any kind of wave function within the Born–Oppenheimer approximation using finite local one-electron basis sets. An extension of the virial theorem in the Born–Oppenheimer framework is presented, which is valid for arbitrary (not necessarily variational) wave functions built up by using finite local one-electron basis sets. It permits to define explicitly the terms causing deviations from the ‘ideal’ virial ratio; the standard formulations of the virial theorem can also be obtained from it as special cases.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2007.10.029