Accurate one-dimensional potential energy curve of the linear (H2)2 cluster.
We present a sub-0.3 K accuracy, ground-state one-dimensional potential energy curve of the metastable linear configuration of the (H(2))(2) cluster calculated exclusively with explicitly correlated Gaussian functions with shifted centers. The H(2) internuclear distance is kept at the isolated H(2) vibrational ground-state average value of 1.448 736 bohr and the intermonomer separation is varied between 2 and 100 bohrs. The analytical gradient of the energy with respect to the nonlinear parameters of the Gaussians (i.e., the exponents and the coordinates of the shifts) has been employed in the variational optimization of the wave function. Procedures for enlarging the basis set and for adjusting the centers of the Gaussians to the varying intermonomer separation have been developed and used in the calculations.
Tung
Wei-Cheng
WC
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721, USA.
Pavanello
Michele
M
Adamowicz
Ludwik
L