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Rovibrationally averaged properties of H 2 using Monte Carlo methods
Author(s) -
Alexander S. A.,
Coldwell R. L.
Publication year - 2006
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.21130
Subject(s) - rotational–vibrational spectroscopy , monte carlo method , wave function , quantum monte carlo , hydrogen molecule , physics , diffusion monte carlo , molecule , simple (philosophy) , chemistry , statistical physics , atomic physics , hybrid monte carlo , molecular physics , quantum mechanics , mathematics , markov chain monte carlo , philosophy , statistics , epistemology
Using variational Monte Carlo and a simple explicitly correlated wave function, we have computed 18 molecular properties of the hydrogen molecule ( X 1 ∑ g + ) at 24 internuclear distances. These properties have been combined with rapidly convergent rovibrational wave functions to produce rovibrationally averaged properties for several of the lowest rotational and vibrational levels of this system. Our results are in very good agreement with previous values found in the literature. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006