{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,6]],"date-time":"2026-05-06T00:50:34Z","timestamp":1778028634251,"version":"3.51.4"},"reference-count":57,"publisher":"AIP Publishing","issue":"2","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2013,7,14]]},"abstract":"<jats:p>Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the \\documentclass[12pt]{minimal}\\begin{document}${\\rm H}_7^+$\\end{document}H7+\/\\documentclass[12pt]{minimal}\\begin{document}${\\rm D}_7^+$\\end{document}D7+ cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments \\documentclass[12pt]{minimal}\\begin{document}${\\rm H}_5^+$\\end{document}H5+(\\documentclass[12pt]{minimal}\\begin{document}${\\rm D}_5^+$\\end{document}D5+)+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 \u00b1 15 and 980 \u00b1 14 cm\u22121 are reported for \\documentclass[12pt]{minimal}\\begin{document}${\\rm H}_7^+$\\end{document}H7+ and \\documentclass[12pt]{minimal}\\begin{document}${\\rm D}_7^+$\\end{document}D7+, respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm\u22121. 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 \\documentclass[12pt]{minimal}\\begin{document}${\\rm H}_7^+$\\end{document}H7+ and \\documentclass[12pt]{minimal}\\begin{document}${\\rm D}_7^+$\\end{document}D7+. These are qualitatively described as a central \\documentclass[12pt]{minimal}\\begin{document}${\\rm H}_3^+$\\end{document}H3+\/\\documentclass[12pt]{minimal}\\begin{document}${\\rm D}_3^+$\\end{document}D3+ core surrounded by \u201csolvent\u201d H2\/D2 molecules that nearly freely rotate.<\/jats:p>","DOI":"10.1063\/1.4812557","type":"journal-article","created":{"date-parts":[[2013,7,11]],"date-time":"2013-07-11T22:13:40Z","timestamp":1373580820000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":13,"title":["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"],"prefix":"10.1063","volume":"139","author":[{"given":"Patricia","family":"Barrag\u00e1n","sequence":"first","affiliation":[{"name":"Instituto de F\u00edsica Fundamental 1 , IFF-CSIC, Serrano 123, 28006 Madrid, Spain"}]},{"given":"Ricardo","family":"P\u00e9rez de Tudela","sequence":"additional","affiliation":[{"name":"Universidad Complutense de Madrid 2 Departamento de Qu\u00edmica F\u00edsica I, Facultad de Ciencias Qu\u00edmicas, , 28040 Madrid, Spain"}]},{"given":"Chen","family":"Qu","sequence":"additional","affiliation":[{"name":"Emory University 3 Department of Chemistry and Cherry L. Emerson for Scientific Computation, , 1515 Dickey Drive, Atlanta, Georgia 30322, USA"}]},{"given":"Rita","family":"Prosmiti","sequence":"additional","affiliation":[{"name":"Instituto de F\u00edsica Fundamental 1 , IFF-CSIC, Serrano 123, 28006 Madrid, Spain"}]},{"given":"Joel M.","family":"Bowman","sequence":"additional","affiliation":[{"name":"Emory University 3 Department of Chemistry and Cherry L. Emerson for Scientific Computation, , 1515 Dickey Drive, Atlanta, Georgia 30322, USA"}]}],"member":"317","published-online":{"date-parts":[[2013,7,11]]},"reference":[{"key":"2023062523454834900_c1","doi-asserted-by":"publisher","first-page":"815","DOI":"10.1038\/223815a0","volume":"223","year":"1969","journal-title":"Nature"},{"key":"2023062523454834900_c2","doi-asserted-by":"publisher","first-page":"8669","DOI":"10.1021\/ja00780a003","volume":"94","year":"1972","journal-title":"J. Am. Chem. 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