화학공학소재연구정보센터
Chemical Physics Letters, Vol.449, No.1-3, 221-226, 2007
An extension of the virial theorem for general wave functions
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. (c) 2007 Elsevier B.V. All rights reserved.