{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,11,22]],"date-time":"2023-11-22T09:41:59Z","timestamp":1700646119588},"reference-count":45,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2008,12,17]],"date-time":"2008-12-17T00:00:00Z","timestamp":1229472000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2009,9]]},"abstract":"Abstract<\/jats:title>Intermolecular interaction energy data for the methane dimer have been calculated at a spectroscopic accuracy and employed to construct an ab initio<\/jats:italic> potential energy surface (PES) for molecular dynamics (MD) simulations of fluid methane properties. The full potential curves of the methane dimer at 12 symmetric conformations were calculated by the supermolecule counterpoise\u2010corrected second\u2010order M\u00f8ller\u2010Plesset (MP2) perturbation theory. Single\u2010point coupled cluster with single and double and perturbative triple excitations [CCSD(T)] calculations were also carried out to calibrate the MP2 potentials. We employed Pople's medium size basis sets [up to 6\u2010311++G(3df, 3pd)] and Dunning's correlation consistent basis sets (cc\u2010pVXZ and aug\u2010cc\u2010pVXZ, X = D, T, Q). For each conformer, the intermolecular carbon\u2013carbon separation was sampled in a step 0.1 \u00c5 for a range of 3\u20139 \u00c5, resulting in a total of 732 configuration points calculated. The MP2 binding curves display significant anisotropy with respect to the relative orientations of the dimer. The potential curves at the complete basis set (CBS) limit were estimated using well\u2010established analytical extrapolation schemes. A 4\u2010site potential model with sites located at the hydrogen atoms was used to fit the ab initio<\/jats:italic> potential data. This model stems from a hydrogen\u2013hydrogen repulsion mechanism to explain the stability of the dimer structure. MD simulations using the ab initio<\/jats:italic> PES show quantitative agreements on both the atom\u2010wise radial distribution functions and the self\u2010diffusion coefficients over a wide range of experimental conditions. \u00a9 2008 Wiley Periodicals, Inc. J Comput Chem 2009<\/jats:p>","DOI":"10.1002\/jcc.21185","type":"journal-article","created":{"date-parts":[[2008,12,19]],"date-time":"2008-12-19T13:40:48Z","timestamp":1229694048000},"page":"1839-1849","source":"Crossref","is-referenced-by-count":28,"title":["Molecular dynamics simulations of fluid methane properties using ab initio<\/i> intermolecular interaction potentials"],"prefix":"10.1002","volume":"30","author":[{"given":"Shih\u2010Wei","family":"Chao","sequence":"first","affiliation":[]},{"given":"Arvin Huang\u2010Te","family":"Li","sequence":"additional","affiliation":[]},{"given":"Sheng D.","family":"Chao","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2008,12,17]]},"reference":[{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/ar980081s"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(00)76295-3"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja003312a"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja0761941"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100309a011"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.458757"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100159a032"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.460568"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100058a018"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1080\/00268979500101751"},{"key":"e_1_2_6_12_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)00159-6"},{"key":"e_1_2_6_13_2","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199806)19:8<847::AID-JCC4>3.0.CO;2-P"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1344891"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2110165"},{"key":"e_1_2_6_16_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2178795"},{"key":"e_1_2_6_17_2","doi-asserted-by":"publisher","DOI":"10.1039\/B600027D"},{"key":"e_1_2_6_18_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2178795"},{"key":"e_1_2_6_19_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2345198"},{"key":"e_1_2_6_20_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.73.016701"},{"key":"e_1_2_6_21_2","doi-asserted-by":"publisher","DOI":"10.1039\/b709669k"},{"key":"e_1_2_6_22_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100020a032"},{"key":"e_1_2_6_23_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20116"},{"key":"e_1_2_6_24_2","volume-title":"Understanding Molecular Simulations","author":"Frenkel D.","year":"2002"},{"key":"e_1_2_6_25_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.461189"},{"key":"e_1_2_6_26_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100032a029"},{"key":"e_1_2_6_27_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)00193-6"},{"key":"e_1_2_6_28_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.478203"},{"key":"e_1_2_6_29_2","volume-title":"Gaussian 03, Revision D. 01","author":"Frisch M. 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