Skip to main content
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
/content/aip/journal/jcp/130/8/10.1063/1.3085815
1.
1.E. C. Lee, D. Kim, P. Jurecka, P. Tarakeshwar, P. Hobza, and K. S. Kim, J. Phys. Chem. A 111, 3446 (2007).
http://dx.doi.org/10.1021/jp068635t
2.
2.P. Hobza and Z. Havlas, Chem. Rev. (Washington, D.C.) 100, 4253 (2000).
http://dx.doi.org/10.1021/cr990050q
3.
3.P. Hobza, V. Špirko, H. L. Selzle, and E. W. Schlag, J. Phys. Chem. A 102, 2501 (1998).
http://dx.doi.org/10.1021/jp973374w
4.
4.M. O. Sinnokrot, E. F. Valeev, and C. D. Sherrill, J. Am. Chem. Soc. 124, 10887 (2002).
http://dx.doi.org/10.1021/ja025896h
5.
5.M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A 108, 10200 (2004).
http://dx.doi.org/10.1021/jp0469517
6.
6.T. Janowski and P. Pulay, Chem. Phys. Lett. 447, 27 (2007).
http://dx.doi.org/10.1016/j.cplett.2007.09.003
7.
7.J. Grant Hill, J. A. Platts, and H. -J. Werner, Phys. Chem. Chem. Phys. 8, 4072 (2006).
http://dx.doi.org/10.1039/b608623c
8.
8.Y. C. Park and J. S. Lee, J. Phys. Chem. A 110, 5091 (2006).
http://dx.doi.org/10.1021/jp0582888
9.
9.O. A. Zhikol, O. V. Shishkin, K. A. Lyssenko, and J. Leszczynski, J. Chem. Phys. 122, 144104 (2005).
http://dx.doi.org/10.1063/1.1877092
10.
10.S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe, J. Am. Chem. Soc. 124, 104 (2002).
http://dx.doi.org/10.1021/ja0105212
11.
11.S. Tsuzuki, T. Uchimaru, K. Matsumura, M. Mikami, and K. Tanabe, Chem. Phys. Lett. 319, 547 (2000).
http://dx.doi.org/10.1016/S0009-2614(00)00170-6
12.
12.S. Morita, A. Fujii, N. Mikami, and S. Tsuzuki, J. Phys. Chem. A 110, 10583 (2006).
http://dx.doi.org/10.1021/jp064297k
13.
13.A. L. Ringer, M. S. Figgs, M. O. Sinnokrot, and C. D. Sherrill, J. Phys. Chem. A 110, 10822 (2006).
http://dx.doi.org/10.1021/jp062740l
14.
14.M. O. Sinnokrot and C. D. Sherrill, J. Am. Chem. Soc. 126, 7690 (2004).
http://dx.doi.org/10.1021/ja049434a
15.
15.M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A 110, 10656 (2006).
http://dx.doi.org/10.1021/jp0610416
16.
16.S. E. Wheeler and K. N. Houk, J. Am. Chem. Soc. 130, 10854 (2008).
17.
17.T. C. Dinadayalane, L. Gorb, T. Simeon, and H. Dodziuk, Int. J. Quantum Chem. 107, 2204 (2007).
http://dx.doi.org/10.1002/qua.21366
18.
18.A. Hassan, T. C. Dinadayalane, and J. Leszczynski, Chem. Phys. Lett. 443, 205 (2007).
19.
19.T. C. Dinadayalane, D. Afanasiev, and J. Leszczynski, J. Phys. Chem. A 112, 7916 (2008).
20.
20.J. M. Steed, T. A. Dixon, and W. Klemperer, J. Chem. Phys. 70, 4940 (1979).
http://dx.doi.org/10.1063/1.437383
21.
21.K. O. Börnsen, H. L. Selzle, and E. W. Schlag, J. Chem. Phys. 85, 1726 (1986).
http://dx.doi.org/10.1063/1.451173
22.
22.B. F. Henson, G. V. Hartland, V. A. Venturo, and P. M. Felker, J. Chem. Phys. 97, 2189 (1992).
http://dx.doi.org/10.1063/1.463111
23.
23.R. H. Page, Y. R. Shen, and Y. T. Lee, J. Chem. Phys. 88, 4621 (1988).
http://dx.doi.org/10.1063/1.453775
24.
24.U. Erlekam, M. Frankowski, G. Meijer, and G. von Helden, J. Chem. Phys. 124, 171101 (2006).
http://dx.doi.org/10.1063/1.2198828
25.
25.U. Erlekam, M. Frankowski, G. von Helden, and G. Meijer, Phys. Chem. Chem. Phys. 9, 3786 (2007).
http://dx.doi.org/10.1039/b703571c
26.
26.W. Wang, M. Pitoňák, and P. Hobza, ChemPhysChem 8, 2107 (2007).
http://dx.doi.org/10.1002/cphc.200700415
27.
27.J. M. Hermida-Ramón and A. M. Grańa, J. Comput. Chem. 28, 540 (2007).
http://dx.doi.org/10.1002/jcc.20568
28.
28.R. M. Balabin, J. Chem. Phys. 129, 164101 (2008).
http://dx.doi.org/10.1063/1.2997349
29.
29.M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, revision D.01, Gaussian, Inc., Wallingford CT, 2004.
30.
30.R. A. DiStasio, Jr., G. von Helden, R. P. Steele, and M. Head-Gordon, Chem. Phys. Lett. 437, 277 (2007).
http://dx.doi.org/10.1016/j.cplett.2007.02.034
31.
31.The structure BT3 is similar to the one reported by Lee et al. (Ref. 1). The putative structures of configuration BT3 collapsed to BT2 configuration upon standard and CP-corrected gradient optimizations at the level. We could not obtain structure BT3 at the level using standard optimization procedure since the putative structures collapsed to parallel displaced configuration.
32.
32.See EPAPS Document No. E-JCPSA6-130-040909 for supplemental material of full citation for Ref. 29, the structures of C–H stretching vibrational frequency modes along with the vibrational frequency values for various T-shaped configurations of the benzene dimer obtained at the MP2/aug-cc-pVDZ level with and without CP correction, the C–H stretching vibrational frequencies for the benzene dimer and the frequency shifts with respect to free benzene, and the number of imaginary frequencies and their values at three different levels considered with and without CP correction. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.[Supplementary Material]
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/8/10.1063/1.3085815
Loading
/content/aip/journal/jcp/130/8/10.1063/1.3085815
Loading

Data & Media loading...

Loading

Article metrics loading...

/content/aip/journal/jcp/130/8/10.1063/1.3085815
2009-02-23
2016-09-26

Abstract

For the bent T-shaped benzene dimer, the vibrational frequencies at the MP2/aug-cc-pVDZ level with counterpoise correction reproduce experimental results of the small “red shifts” of C–H stretching, while those without counterpoise correction yield considerable “blue shift.” Counterpoise correction also affects the C–H bond distances of interactions as well as intermoiety distances.

Loading

Full text loading...

/deliver/fulltext/aip/journal/jcp/130/8/1.3085815.html;jsessionid=2Ur-FiLw5ACPfHqHMTI-F23z.x-aip-live-02?itemId=/content/aip/journal/jcp/130/8/10.1063/1.3085815&mimeType=html&fmt=ahah&containerItemId=content/aip/journal/jcp
true
true

Access Key

  • FFree Content
  • OAOpen Access Content
  • SSubscribed Content
  • TFree Trial Content
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
/content/realmedia?fmt=ahah&adPositionList=
&advertTargetUrl=//oascentral.aip.org/RealMedia/ads/&sitePageValue=jcp.aip.org/130/8/10.1063/1.3085815&pageURL=http://scitation.aip.org/content/aip/journal/jcp/130/8/10.1063/1.3085815'
Right1,Right2,Right3,