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Tung WC, Pavanello M, Adamowicz L. Accurate one-dimensional potential energy curve of the linear (H2)2 cluster. J Chem Phys. 2010;133(12):124106doi: 10.1063/1.3491029.
Tung, W. C., Pavanello, M., & Adamowicz, L. (2010). Accurate one-dimensional potential energy curve of the linear (H2)2 cluster. The Journal of chemical physics, 133(12), 124106. https://doi.org/10.1063/1.3491029
Tung, Wei-Cheng, et al. "Accurate one-dimensional potential energy curve of the linear (H2)2 cluster." The Journal of chemical physics vol. 133,12 (2010): 124106. doi: https://doi.org/10.1063/1.3491029
Tung WC, Pavanello M, Adamowicz L. Accurate one-dimensional potential energy curve of the linear (H2)2 cluster. J Chem Phys. 2010 Sep 28;133(12):124106. doi: 10.1063/1.3491029. PMID: 20886923.
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J Chem Phys. 2010 Sep 28;133(12):124106. doi: 10.1063/1.3491029.

Accurate one-dimensional potential energy curve of the linear (H2)2 cluster.

The Journal of chemical physics

Wei-Cheng Tung, Michele Pavanello, Ludwik Adamowicz

Affiliations

  1. Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721, USA.

PMID: 20886923 DOI: 10.1063/1.3491029

Abstract

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.

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