Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 111, 2013 - Issue 1
91
Views
2
CrossRef citations to date
0
Altmetric
Research Article

Coupled cluster investigation of the axial and equatorial isomers of pyrrolidine

Pages 9-17 | Received 09 Feb 2012, Accepted 23 May 2012, Published online: 11 Jul 2012

References

  • Freeman , F , Dang , P , Huang , AC , Mack , A and Wald , K . 2005 . Tetrahedron Lett. , 46 : 1993 doi: 10.1016/j.tetlet.2005.01.172
  • Denis , PA and Iribarne , F . 2010 . Int. J. Quantum Chem. , 110 : 1764
  • Georgakilas , V , Bourlnos , AB , Zboril , R , Steriotis , TA , Dallas , P , Stubos , AK and Trapalis , C . 2010 . Chem. Commun. , 48 : 1766 doi: 10.1039/b922081j
  • Quintana , M , Spyrous , K , Grzelczak , M , Browne , WR , Rudolf , P and Prato , M . 2010 . ACSNano , 4 : 3527
  • Caminati , W , Pfafferott , G , Oberhammer , H , Filgueira , RR and Gomez , CH . 1984 . J. Mol. Spectrosc. , 217 : 106
  • Pfafferott , G , Oberhammer , H , Boggs , JE and Caminati , W . 1985 . J. Am. Chem. Soc. , 107 : 2305 doi: 10.1021/ja00294a017
  • Caminati , W , Dell’Erba , A , Maccaferri , G and Favero , PG . 1998 . J. Mol. Spectrosc. , 191 : 45 doi: 10.1006/jmsp.1998.7602
  • Han , SJ and Hang , YK . 1996 . J. Mol. Struct. THEOCHEM , 369 : 157 doi: 10.1016/S0166-1280(96)04594-0
  • Billers , F and Geidel , E . 1997 . Spectrochim. Acta Part A , 53 : 2537 doi: 10.1016/S1386-1425(97)00185-6
  • Carballeira , L , Perez-Juste , I and Van Alsenoy , C . 2002 . J. Phys. Chem. A , 106 : 3873 doi: 10.1021/jp014007u
  • Aarset , K , Page , EM and Rice , DA . 2005 . J. Phys. Chem. A , 109 : 4961 doi: 10.1021/jp0407472
  • Dommen , J , Caminati , W , Hollenstein , H , Ha , T-K , Meyer , R and Bauder , A . 1996 . J. Mol. Spectrosc. , 180 : 369 doi: 10.1006/jmsp.1996.0261
  • Esseffar , M , Mo , O and Yañez , M . 1994 . J. Chem. Phys. , 101 : 128 doi: 10.1063/1.467723
  • Prascher , BP and Wilson , AK . 2007 . J. Mol. Struct. Theochem , 814 : 1 doi: 10.1016/j.theochem.2007.02.040
  • Yang , X and Boggs , JE . 2005 . Chem. Phys. Lett. , 410 : 269 doi: 10.1016/j.cplett.2005.05.089
  • Peebles , LR and Marshall , P . 2002 . Chem. Phys. Lett. , 366 : 520 doi: 10.1016/S0009-2614(02)01619-6
  • Czaszar , AG , Leninger , M and Burcat , A . 2003 . J. Phys. Chem A. , 107 : 2061 doi: 10.1021/jp026605u
  • Gomes , JRB and da Silva , MAV . 2004 . J. Phys. Chem. A , 108 : 11684 doi: 10.1021/jp046993v
  • Montoya , A , Sendt , K and Haynes , BS . 2005 . J. Phys. Chem. A , 109 : 1057, doi: 10.1021/jp047903p
  • Zhu , L and Bozzelli , JW . 2005 . J. Mol. Struct.: THEOCHEM , 728 : 147 doi: 10.1016/j.theochem.2005.05.002
  • Feller , D , Peterson , KA and Dixon , DA . 2009 . J. Chem. Phys. , 129 : 204105 doi: 10.1063/1.3008061
  • Parthiban , S and Martin , JML . 2001 . J. Chem. Phys. , 115 : 2051 doi: 10.1063/1.1385363
  • Pollack , L , Windus , TL , de Jong , WA and Dixon , DA . 2005 . J. Phys. Chem. A , 109 : 6934 doi: 10.1021/jp044564r
  • Bomble , YJ , Vazquez , J , Kallay , M , Michauk , C , Szalay , PG , Csaszar , AG , Gauss , J and Stanton , JF . 2006 . J. Chem. Phys. , 125 : 064108 doi: 10.1063/1.2206789
  • Varner , ME , Harding , M , Vazquez , J , Gauss , J and Stanton , JF . 2009 . J. Phys. Chem. A , 113 : 11238 doi: 10.1021/jp907262s
  • Ruden , TA , Helgaker , T , Jorgensen , P and Olsen , J . 2003 . Chem. Phys. Lett. , 371 : 62 doi: 10.1016/S0009-2614(03)00225-2
  • Denis , PA . 2003 . Chem. Phys. Lett. , 382 : 65 doi: 10.1016/j.cplett.2003.10.036
  • Denis , PA . 2008 . Mol. Phys. , 106 : 2557 doi: 10.1080/00268970802603523
  • Denis , PA . 2010 . Theor. Chem. Acct. , 127 : 610
  • Denis , PA and Iribarne , F . 2011 . Chem. Eur. J. , 17 : 1979 doi: 10.1002/chem.201002840
  • Denis , PA . 2011 . Theor. Chem. Acct. , 129 : 219 doi: 10.1007/s00214-011-0922-z
  • Raghavarchari , K , Trucks , GW , Pople. , JA and Head Gordon , M . 1989 . Chem. Phys. Lett. , 157 : 479 doi: 10.1016/S0009-2614(89)87395-6
  • Stanton , JF . 1997 . Chem. Phys. Lett. , 281 : 130 doi: 10.1016/S0009-2614(97)01144-5
  • Bartlett , RJ , Watts , JD , Kucharski , SA and Noga , J . 1990 . Chem. Phys. Lett. , 165 : 513 doi: 10.1016/0009-2614(90)87031-L
  • Lee , TJ and Rendell , AP . 1991 . J. Chem. Phys. , 94 : 6229 doi: 10.1063/1.460411
  • Dunning , TH . 1989 . J. Chem. Phys. , 90 : 1007 doi: 10.1063/1.456153
  • Peterson , KA and Dunning , TH . 2002 . J. Chem. Phys. , 117 : 10548 doi: 10.1063/1.1520138
  • Halkier , A , Helgaker , T , Jorgensen , P , Klopper , W , Koch , H , Olsen , J and Wilson , AK . 1998 . Chem. Phys. Lett. , 286 : 242 doi: 10.1016/S0009-2614(98)00111-0
  • Hess , BA . 1986 . Phys. Rev. A. , 33 : 3742 doi: 10.1103/PhysRevA.33.3742
  • Douglas , M and Kroll , NM . 1974 . Ann. Phys. , 82 : 89 doi: 10.1016/0003-4916(74)90333-9
  • Hess , BA . 1985 . Phys. Rev. A. , 32 : 756 doi: 10.1103/PhysRevA.32.756
  • De Jong , WA , Harrison , RJ and Dixon , DA . 2001 . J. Chem. Phys. , 114 : 48 doi: 10.1063/1.1329891
  • Atomic Energy Levels, (U.S. National Bureau of Standards Circular; NBS: Washington DC, 1971), Vol 37
  • Becke , AD . 1993 . J. Chem. Phys. , 98 : 5648 doi: 10.1063/1.464913
  • Lee , C , Yang , W and Parr , RG . 1988 . Phys. Rev. B , 37 : 785 doi: 10.1103/PhysRevB.37.785
  • Ditchfeld , R , Hehre , WJ and Pople , JA . 1971 . J. Chem. Phys. , 54 : 724 doi: 10.1063/1.1674902
  • Zhao , Y and Truhlar , DG . 2008 . Theor. Chem. Acc. , 120 : 215 doi: 10.1007/s00214-007-0310-x
  • Frisch , MJ , Trucks , GW , Schlegel , HB , Scuseria , GE , Robb , MA , Cheeseman , JR , Scalmani , G , Barone , V , Mennucci , B , Petersson , GA , Nakatsuji , H , Caricato , M , Li , X , Hratchian , HP , Izmaylov , AF , Bloino , J , Zheng , G , Sonnenberg , JL , Hada , M , Ehara , M , Toyota , K , Fukuda , R , Hasegawa , J , Ishida , M , Nakajima , T , Honda , Y , Kitao , O , Nakai , H , Vreven , T and Montgomery , JA . Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox. Gaussian 09, Gaussian Inc., Pittsburgh PA; 2009
  • Barone , V . 2004 . J. Chem. Phys. , 120 : 3059 doi: 10.1063/1.1637580
  • Clabo , DA , Allen , WD , Remington , RB , Yamaguchi , Y and Schaefer , HF . 1988 . Chem. Phys. , 123 : 187 doi: 10.1016/0301-0104(88)87271-9
  • Miller , WH , Hernandez , R , Handy , NC , Jayatilaka , D and Willetts , A . 1990 . Chem. Phys. Lett. , 172 : 62 doi: 10.1016/0009-2614(90)87217-F
  • Barone , V . 1994 . J. Chem. Phys. , 101 : 10666 doi: 10.1063/1.467880
  • Minichino , C and Barone , V . 1994 . J. Chem. Phys. , 100 : 3717 doi: 10.1063/1.466360
  • Grev , RS , Janssen , CL and Schaefer , HF . 1991 . J. Chem. Phys. , 95 : 5128 doi: 10.1063/1.461680
  • CFOUR, a quantum chemical program package written by J.F. Stanton, J. Gauss, M.E.Harding, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W.J. Lauderdale, D.A. Matthews, T. Metzroth, D.P. O’Neill, D.R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, J. Vázquez, F. Wang, J.D. Watts and 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), and ECP routines by A. V. Mitin and C. van Wüllen. For the current version, see http://www.cfour.de
  • Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 7/30/02, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information
  • Ruden , TA , Helgaker , T and Jorgensen , P . 2003 . J. Olsen, Chem. Phys. Lett. , 371 : 62 doi: 10.1016/S0009-2614(03)00225-2
  • Varner , ME , Harding , ME , Vazquez , J , Gauss , J and Stanton , JF . 2009 . J. Phys. Chem. A , 113 : 11238 doi: 10.1021/jp907262s

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.