Anharmonic force fields of cis- and trans-S1 C2H2

Molecular Physics - Tập 110 Số 21-22 - Trang 2725-2733 - 2012
Joshua H. Baraban1, John F. Stanton2, A. J. Merer3,4, Robert W. Field1
1Department of Chemistry , Massachusetts Institute of Technology , Cambridge , Massachusetts 02139 , USA
2Institute for Theoretical Chemistry, Departments of Chemistry and Biochemistry , The University of Texas at Austin , Austin , Texas 78712 , USA
3Department of Chemistry, University of British Columbia, Vancouver, BC V6T 1Z1, Canada
4Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10617, Taiwan

Tóm tắt

Từ khóa


Tài liệu tham khảo

10.1063/1.468142

10.1016/0022-2852(82)90242-9

10.1016/0022-2852(85)90080-3

10.1016/0022-2852(86)90208-0

10.1063/1.464156

10.1063/1.465357

10.1021/jp001215y

10.1063/1.465927

10.1080/00268970802353327

10.1080/0026897021000023640

10.1063/1.2939246

10.1016/j.jms.2009.05.005

10.1063/1.3599091

Baraban JH, 2012, Mol. Phys.

10.1016/B978-0-12-580640-4.50013-3

10.1063/1.1416173

10.1063/1.3570823

10.1016/j.jms.2011.03.020

Stanton , JF , Gauss , J , Watts , JD , Szalay , PG and Bartlett , RJ . with contributions from: A.A. Auer, D.E. Bernholdt, O. Christiansen, M.E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Jusèlius, W.J. Lauderdale, T. Metzroth, C. Michauk, D.R. Price, K. Ruud, F. Schiffmann, A. Tajti, M.E. Varner, J. Vázquez and including the integral packages: MOLECULE (J. Almlöf and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J.Aa. Jensen, P. Jørgensen and J. Olsen), CFOUR 2005–2008, seehttp://www.cfour.de

Kállay M, 2001, MRCC, a string-based quantum chemical program suite. See also M. Kállay and P.R. Surján, J. Chem. Phys. 115, 2945,

10.1063/1.451917

10.1016/0022-2852(90)90306-B

10.1080/00268979909483004