{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T12:39:39Z","timestamp":1788871179306,"version":"build-2803163510"},"reference-count":53,"publisher":"AIP Publishing","issue":"10","funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21373139"],"award-info":[{"award-number":["21373139"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2014,9,14]]},"abstract":"<jats:p>We report a new three-dimensional potential energy surface for Ar\u2013CS2 involving the Q3 normal mode for the \u03c53 antisymmetric stretching vibration of the CS2 molecule. The potential energies were calculated using the supermolecular method at the coupled-cluster singles and doubles level with noniterative inclusion of connected triples, using augmented correlation-consistent quadruple-zeta basis set plus midpoint bond functions. Two vibrationally averaged potentials with CS2 at both the ground (\u03c5 = 0) and the first excited (\u03c5 = 1)\u03c53 vibrational states were generated from the integration of the three-dimensional potential over the Q3 coordinate. Each potential was found to have a T-shaped global minimum and two equivalent linear local minima. The radial discrete variable representation \/angular finite basis representation method and the Lanczos algorithm were applied to calculate the rovibrational energy levels. The calculated band origin shift of the complex (0.0622\u2009cm\u22121) is very close to the observed one (0.0671 cm\u22121). The predicted infrared spectra and spectroscopic parameters based on the two averaged potentials are in excellent agreement with the available experimental data.<\/jats:p>","DOI":"10.1063\/1.4894504","type":"journal-article","created":{"date-parts":[[2014,9,8]],"date-time":"2014-09-08T20:30:32Z","timestamp":1410208232000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":14,"title":["A new\n                    <i>ab initio<\/i>\n                    potential energy surface and infrared spectra for the Ar\u2013CS2 complex"],"prefix":"10.1063","volume":"141","author":[{"given":"Ting","family":"Yuan","sequence":"first","affiliation":[{"name":"Sichuan University School of Chemistry, Sichuan University, Chengdu 610064, China and State Key Laboratory of Biotherapy, , Chengdu 610064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xueli","family":"Sun","sequence":"additional","affiliation":[{"name":"Sichuan University School of Chemistry, Sichuan University, Chengdu 610064, China and State Key Laboratory of Biotherapy, , Chengdu 610064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yi","family":"Hu","sequence":"additional","affiliation":[{"name":"Sichuan University School of Chemistry, Sichuan University, Chengdu 610064, China and State Key Laboratory of Biotherapy, , Chengdu 610064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hua","family":"Zhu","sequence":"additional","affiliation":[{"name":"Sichuan University School of Chemistry, Sichuan University, Chengdu 610064, China and State Key Laboratory of Biotherapy, , Chengdu 610064, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2014,9,8]]},"reference":[{"key":"2023061916250418700_c1","doi-asserted-by":"publisher","first-page":"4095","DOI":"10.1063\/1.438033","volume":"70","year":"1979","journal-title":"J. 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