ACCURATE ADIABATIC CORRECTION FOR THE HYDROGEN MOLECULE USING THE BORN-HANDY FORMULA

Authors
CENCEK W KUTZELNIGG W
Citation
W. Cencek et W. Kutzelnigg, ACCURATE ADIABATIC CORRECTION FOR THE HYDROGEN MOLECULE USING THE BORN-HANDY FORMULA, Chemical physics letters, 266(3-4), 1997, pp. 383-387
Citations number
17
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
266
Issue
3-4
Year of publication
1997
Pages
383 - 387
Database
ISI
SICI code
0009-2614(1997)266:3-4<383:AACFTH>2.0.ZU;2-1
Abstract
The adiabatic correction has been computed for the ground state of the hydrogen molecule at R = 1.4 bohr using the formula suggested by Hand y - that avoids the specification of the relative coordinates - and Ga ussian geminal wavefunctions. It is demonstrated that this method allo ws one to obtain easily very accurate results. The computed value for H-2 has an accuracy of 10(-4) cm(-1). (C) 1997 Published by Elsevier S cience B.V.