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The lowest order relativistic corrections for the hydrogen molecule
Author(s) -
Datta Sumita,
Alexander S. A.,
Coldwell R. L.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23039
Subject(s) - wave function , physics , quantum monte carlo , order (exchange) , relativistic quantum chemistry , molecule , work (physics) , monte carlo method , hydrogen molecule , variational monte carlo , hydrogen , quantum mechanics , atomic physics , mathematics , statistics , finance , economics
We have calculated the lowest order relativistic corrections for the X 1 Σ g + , B 1 Σ u + , a 3 Σ g + , b 3 Σ u + , I 1 Π g , C 1 Π u , i 3 Π g , c 3 Π u , J 1 Δ g , and j 3 Δ g states of the hydrogen molecule using variational Monte Carlo methods and compact, explicitly correlated trial wavefunctions. Our values are in good agreement with earlier calculations on the X 1 Σ g +and B 1 Σ u +states. For the other states, our work provides the first estimate of these properties. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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