{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T19:38:27Z","timestamp":1760384307682},"reference-count":14,"publisher":"AIP Publishing","issue":"12","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2004,9,22]]},"abstract":"<jats:p>We report an ab initio computational study of the properties of two linear dihydrogen-bonded complexes of HBeH with the recently discovered rare gas compounds HArF and HKrF at the MP2(full)\/6-311++G(2d,2p) level of theory. The HBeH\u22efHArF and HBeH\u22efHKrF complexes were found to have zero-point energy corrected binding energies of 27 and 12 kJ\u200amol\u22121, respectively. Large red shifts of the H-Rg vibrational stretching frequency in both complexes were also predicted. The electron density rearrangement of the rare gas compounds on complexation was also examined. We also consider the relative stabilities of D-containing isotopomers of the complexes by comparison of their computed zero-point vibrational energies.<\/jats:p>","DOI":"10.1063\/1.1784449","type":"journal-article","created":{"date-parts":[[2004,9,15]],"date-time":"2004-09-15T00:26:25Z","timestamp":1095207985000},"page":"5728-5732","update-policy":"http:\/\/dx.doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":21,"title":["A computational study of the dihydrogen bonded complexes HBeH\u22efHArF and HBeH\u22efHKrF"],"prefix":"10.1063","volume":"121","author":[{"given":"Sean A. C.","family":"McDowell","sequence":"first","affiliation":[{"name":"Department of Biological and Chemical Sciences, University of the West Indies, Cave Hill Campus, P.O. 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