Rovibrationally averaged properties of H-2 using Monte Carlo methods

摘要

Using variational Monte Carlo and a simple explicitly correlated wave function, we have computed 18 molecular properties of the hydrogen molecule (X-1 Sigma(+)(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. (c) 2006 Wiley Periodicals, Inc.