{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T22:17:06Z","timestamp":1790893026066,"version":"4.1.0"},"reference-count":49,"publisher":"AIP Publishing","issue":"2","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2010,1,14]]},"abstract":"<jats:p>Intermolecular interaction potentials of the carbon tetrachloride dimer in 12 orientations have been calculated using the Hartree\u2013Fock self-consistent theory and the second-order M\u00f8ller\u2013Plesset (MP2) perturbation theory. We have employed basis sets from Pople\u2019s medium size basis sets [up to 6-311++G(3df,3pd)] to Dunning\u2019s correlation consistent basis sets (up to aug-cc-pVQZ). The calculated MP2 potential data were employed to parametrize a four-site force field for molecular simulations. We performed molecular dynamics simulations using the ab initio force field and compared the simulation results to experiments. Quantitative agreements for the atomwise radial distribution functions, the self-diffusion coefficients, and the neutron and x-ray diffraction scattering functions over a wide range of experimental conditions can be obtained, thus validating the ab initio force field without using experimental data a priori.<\/jats:p>","DOI":"10.1063\/1.3293129","type":"journal-article","created":{"date-parts":[[2010,1,16]],"date-time":"2010-01-16T00:13:43Z","timestamp":1263600823000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":26,"title":["Molecular dynamics simulation of liquid carbon tetrachloride using <i>ab initio<\/i> force field"],"prefix":"10.1063","volume":"132","author":[{"given":"Arvin Huang-Te","family":"Li","sequence":"first","affiliation":[{"name":"National Taiwan University Institute of Applied Mechanics, , Taipei 106, Taiwan, Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shou-Cheng","family":"Huang","sequence":"additional","affiliation":[{"name":"National Taiwan University Institute of Applied Mechanics, , Taipei 106, Taiwan, Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sheng D.","family":"Chao","sequence":"additional","affiliation":[{"name":"National Taiwan University Institute of Applied Mechanics, , Taipei 106, Taiwan, Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2010,1,14]]},"reference":[{"key":"2023071505070481600_c1","volume-title":"Computer Simulation of Liquids","year":"1987"},{"key":"2023071505070481600_c2","doi-asserted-by":"publisher","first-page":"2877","DOI":"10.1016\/S1386-1425(02)00075-6","volume":"58","year":"2002","journal-title":"Spectrochim. 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