English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

8 pags. ; 9 figsDiffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H+7 / D+7 cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H+5 ( D+5 )+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm−1 are reported for H+7 and D+7 , respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm−1. These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H+7 and D+7 . These are qualitatively described as a central H+3 / D+3 core surrounded by “solvent” H2/D2 molecules that nearly freely rotate.This work has been supported by MICINN, Spain, Grant No. FIS2011-29596-C02-01, Consolider-Ingenio 2010 Programme CSD2009-00038 (MICINN), and COST Action CM1002 (CODECS).Peer reviewe

the journal of chemical physics

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of ${\rm H}_{7}^{+}$H7+/${\rm D}_{7}^{+}$D7+ clusters using an <i>ab initio</i> potential energy surface

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of ${\rm H}_{7}^{+}$H7+/${\rm D}_{7}^{+}$D7+ clusters using an ab initio potential energy surface