Abstract
Theoretical studies of the intermolecular potential energy surfaces (PESs), the intermolecular vibrational states and the wavefunctions for the C3-Ar complex have been performed at the CCSD(T) level with four different basis sets,. Each PES can be characterized by two symmetrical T-shaped global minimum at ɵ = 75° and ɵ = 105°, a saddle point between them at ɵ = 90°, and two collinear saddle points at ɵ = 0° and ɵ = 180°. Moreover, we also calculated the intermolecular vibrational frequencies and the average structural parameters of the ground vibrational states for the C3-Ar complex. The vdw bending and stretching frequencies are calculated to be 8.682 and 34.511 cm-1, which are in agreement with the experimental results and a more accurate result was determined for the bending mode. Studies show that the larger the basis set is used, the more accurately the results are calculated.
Graphical Abstract
References
[1] Lehn J. M., Supramolecular chemistry - concept and Prospect, Beijing: Peking University press, 2002. Search in Google Scholar
[2] Buckingham A. D., Fowler P. W., J. M. Hutson, Theoretical studies of van der Waals molecules and intermolecular forces Chem. Rev.,1988, 88(6), 2. 10.1021/cr00088a008Search in Google Scholar
[3] Patel K., Bulter, P. R.., Ab initio study of Rg-N2 and Rg-C2 van der waals complexes(Rg= He, Ne, Ar), J. Chem. Phys., 2003, 119, 909. 10.1063/1.1579464Search in Google Scholar
[4] Xie D. Q., Ran H., Zhou Y., Potential energy surfaces and predicted infrared spectra for van der Waals complexes: dependence on one intramolecular vibrational coordinate, Int. Rev. Phys. Chem., 2007, 26, 487. 10.1080/01442350701437926Search in Google Scholar
[5] Feng E. Y., Wang Z. Q., Gong M. Y., Interaction of CO with Kr: Potential energy surface and bound states, J. Chem. Phys., 2007, 127, 174301. 10.1063/1.2794034Search in Google Scholar PubMed
[6] Lovas F. J., Suenram R. D., Pulsed beam Fourier transform microwave measurements on OCS and rare gas complexes of OCS with Ne, Ar, and Kr , J. Chem. Phys., 1987, 87, 2010. Search in Google Scholar
[7] Fraser G. T., Pine A. S., Suenram R. D., Optothermal‐infrared and pulsed‐nozzle Fourier-transform microwave spectroscopy of rare gas–CO2 complexes, J. Chem.Phys., 1988, 88, 6157. Search in Google Scholar
[8] Sperhac J. M., Weida M. J., Nesbitt D. J., Infrared spectroscopy of Ar2CO2 trimer: Vibrationally averaged structures, solvent shifts, and three‐body effects, J. Chem. Phys., 1996, 104, 2202. Search in Google Scholar
[9] Herrebout W. A., Qian H. B., High-Resolution Infrared Diode Laser Spectroscopy of Ne–N2O, Kr–N2O, and Xe–N2O , J. Mol. Spectr., 1998, 189, 235. 10.1006/jmsp.1998.7550Search in Google Scholar PubMed
[10] Zhu D. S., Wang R. B., Infrared diode laser spectroscopy of the He–N2O van der Waals complex in the 1285 cm−1 region, J. Mol. Spectr., 2009, 253, 88. 10.1016/j.jms.2008.10.003Search in Google Scholar
[11] Zheng R., Zhu D. S., Rovibrational spectrum of the Ne–N2O van der Waals complex in the 1285 cm−1 region, J. Mol. Spectrosc., 2010, 263,174. 10.1016/j.jms.2010.07.012Search in Google Scholar
[12] Feng E., Sun C. Y., Yu C. H., Shao X., Huang W. Y., Ab initio potential energy surface and bound states for the Kr–OCS complex, J. Chem. Phys., 2011, 135, 124301. 10.1063/1.3640415Search in Google Scholar PubMed
[13] Chen R., Zhu H., Xie D. Q., Intermolecular potential energy surface, microwave and infrared spectra of the Kr–CO2 complex from ab initio calculations, Chem. Phys. Lett., 2011, 511, 229. 10.1016/j.cplett.2011.06.067Search in Google Scholar
[14] Zhu H., Guo Y., Xue Y., Xie D. Q., Ab initio potential energy surface and predicted microwave spectra for Ar-OCS dimer and structures of Arn-OCS (n= 2–14) clusters, J. Comput. Chem, 2006, 27, 1045. Search in Google Scholar
[15] Li H., Ma Y. T., An intramolecular vibrationally excited intermolecular potential for He–OCS: Globally tested by simulation of vibrational shifts for OCS in He N = 1 − 100 Clusters , J. Chem. Phys., 2012, 137, 234310. 10.1063/1.4772186Search in Google Scholar PubMed
[16] Wang X. G., Carrington T., Theoretical study of the rovibrational spectrum of He2-OCS , Can. J. Chem., 2010, 88, 779. 10.1139/V10-030Search in Google Scholar
[17] Zhang G. Q., Lin B. G., Wen S. M., Hsu Y., The C3 -bending levels of the C3 –Ar complex studied by optical spectroscopy and ab initio calculation, J. Chem. Phys., 2004, 120, 3189. Search in Google Scholar
[18] Chao J. M., Tham K. S., Zhang G. Q., The C3-bending vibrational levels of the C3–Kr and C3–Xe van der Waals complexes studied by their - electronic transitions and by ab initio calculations, J. Chem. Phys., 2011, 134, 074313. 10.1063/1.3506635Search in Google Scholar
[19] Khalil A., Balint-Kurti G. G., Colin M. W., Ab Initio calculations and vibrational energy level fits for the lower singlet potential-energy surfaces of C 3, J. Chem. Phys., 2004, 121(20), 10041. 10.1063/1.1806820Search in Google Scholar
[20] Zhang G., Ab initio potential energy surface and intermolecular vibrational frequencies of C3–Ar complex, Molecular Physics, 2008, 106(11), 1451-1457. 10.1080/00268970802270042Search in Google Scholar
[21] Khalil A., Balint-Kurti G., Colin M. W., Ab Initio calculations and vibrational energy level fits for the lower singlet potential-energy surfaces of C3, J. Chem. Phys., 2004, 121, 10041. 10.1063/1.1806820Search in Google Scholar
[22] Zheng L. M., Lu Y. P., Theoretical studies of the N2O van der Waals dimer: Ab initio potential energy surface, intermolecular vibrations and rotational transition frequencies, J. Chem. Phys., 2011, 134, 054311. 10.1063/1.3523984Search in Google Scholar
[23] Hampel C., Peterson K., Werner H. J., A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods, Chem. Phys. Lett., 190, 1(1992). 10.1016/0009-2614(92)86093-WSearch in Google Scholar
[24] Boys S. F., Bernardi F., The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, Mol. Phys., 1970, 19, 553. 10.1080/00268977000101561Search in Google Scholar
[25] Zhang G. Q., Lin B. G., Wen S. M., The C3-bending levels of the C3 –Ar complex studied by optical spectroscopy and ab initio calculation, J. Chem. Phys., 2004, 120, 3189. Search in Google Scholar
[26] Ran H., Zhou Y. Z., Xie D. Q., Five-dimensional ab initio potential energy surface and predicted infrared spectra of H2 –CO2 van der Waals complexes, J. Chem. Phys., 2007, 126, 204304. 10.1063/1.2735612Search in Google Scholar PubMed
© 2015 Aiqing Zhao et al.
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.
