{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,28]],"date-time":"2026-06-28T03:35:04Z","timestamp":1782617704648,"version":"3.54.5"},"reference-count":57,"publisher":"AIP Publishing","issue":"15","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2007,10,21]]},"abstract":"<jats:p>We present a theoretical study of vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride. Using a fourth order Taylor expansion in rectilinear normal coordinates of the potential and property surfaces we solve the vibrational problem using vibrational structure theory, e.g., through vibrational self-consistent-field or vibrational configuration-interaction theory. For each vibrational state we calculate in addition the vibrational state average polarizability. Constructing the vibrational partition function by \u201cbrute force\u201d allows for prediction of thermal effects on the dipole polarizability. The method is not restricted in any way to polarizabilities nor to the specific representation of the potential and property surfaces employed in this work. Any molecular property with a suitable normal coordinate representation may be considered. We discuss the performance of vibrational self-consistent field as compared to vibrational configuration interaction and study in detail the convergence of the former method with respect to the number of vibrational states included in the thermal averaging. Based on calculations including up to 170\u2009000 vibrational self-consistent-field states we present thermal effects on the dipole polarizability of methane and carbon tetrachloride in the temperature ranges 0\u20131100 and 0\u2013500K, respectively. The predicted thermal effect on the dipole polarizability of methane is found to be \u223c0.8% which compare well with previous experimental measurements.<\/jats:p>","DOI":"10.1063\/1.2790025","type":"journal-article","created":{"date-parts":[[2007,10,19]],"date-time":"2007-10-19T12:08:26Z","timestamp":1192795706000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":19,"title":["Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations"],"prefix":"10.1063","volume":"127","author":[{"given":"Jacob","family":"Kongsted","sequence":"first","affiliation":[{"name":"University of Lund Department of Theoretical Chemistry, Chemical Center, , P.O. Box 124, S-221 00 Lund, Sweden"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ove","family":"Christiansen","sequence":"additional","affiliation":[{"name":"University of Aarhus The Lundbeck Foundation Center for Theoretical Chemistry and Center for Oxygen Microscopy and Imaging, Department of Chemistry, , Langelandsgade 140, DK-8000 \u00c5rhus C, Denmark"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2007,10,18]]},"reference":[{"key":"2023073120430281300_c1","volume-title":"Molecular Electronic Structure Theory","year":"2000"},{"key":"2023073120430281300_c2","doi-asserted-by":"publisher","first-page":"1239","DOI":"10.1080\/00268979500100861","volume":"84","year":"1995","journal-title":"Mol. Phys."},{"key":"2023073120430281300_c3","doi-asserted-by":"crossref","first-page":"961","DOI":"10.1080\/00268979100100681","volume":"72","year":"1991","journal-title":"Mol. 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