Some new studies on intermolecular interaction of C₃-Ar complex

• Autorzy: Aiqing Zhao , Hongli Wang , Rui Zheng
• Języki publikacji: EN

Abstrakty

EN

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.

EN

Słowa kluczowe

EN

C3-Ar; potential energy surface; wavefunctions; vdW vibrational frequencies; the average structural parameters

• Czasopismo: Open Chemistry
• Rocznik: 2015
• Tom: 13
• Numer: 1

Daty

otrzymano

2015-02-20

zaakceptowano

2015-04-23

online

2015-06-17

Twórcy

autor

Aiqing Zhao

• College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, P. R. China

autor

Hongli Wang

• College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, P. R. China

autor

Rui Zheng

• College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, P. R. China

Bibliografia

• [1] Lehn J. M., Supramolecular chemistry - concept and Prospect, Beijing: Peking University press, 2002.
• [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.
• [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.
• [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.[WoS]
• [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.
• [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.
• [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.
• [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.
• [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] 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.
• [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.[WoS]
• [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.[WoS]
• [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.[WoS]
• [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.
• [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.[WoS]
• [16] Wang X. G., Carrington T., Theoretical study of the rovibrational spectrum of He2-OCS , Can. J. Chem., 2010, 88, 779.
• [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.
• [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.[WoS]
• [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.
• [20] Zhang G., Ab initio potential energy surface and intermolecular vibrational frequencies of C3–Ar complex, Molecular Physics, 2008, 106(11), 1451-1457.
• [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.
• [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.[WoS]
• [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).
• [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.[Crossref]
• [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.
• [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. [WoS]

Identyfikatory

DOI

10.1515/chem-2015-0114