New analytical gradients of the electronic energy of a confined molecular system within the extreme-pressure continuum model are presented and applied to the study of the equilibrium geometries of linear chains of hydrogen molecules nH 2 under pressures. The decrease in inter-and intramolecular H-H distances with the increase in the pressure has been studied up to 80 GPa. We have also shown that the compression of the bond-lengths can be interpreted in terms of the effect of the confining potential of the electron density of the molecular systems.
Linear chains of hydrogen molecules under pressure: An extreme-pressure continuum model study / Cammi, R.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 150:16(2019), p. 164122. [10.1063/1.5075511]
Linear chains of hydrogen molecules under pressure: An extreme-pressure continuum model study
Cammi R.
2019-01-01
Abstract
New analytical gradients of the electronic energy of a confined molecular system within the extreme-pressure continuum model are presented and applied to the study of the equilibrium geometries of linear chains of hydrogen molecules nH 2 under pressures. The decrease in inter-and intramolecular H-H distances with the increase in the pressure has been studied up to 80 GPa. We have also shown that the compression of the bond-lengths can be interpreted in terms of the effect of the confining potential of the electron density of the molecular systems.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
