Search results for "INFRARED-SPECTRUM"
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An ab initio potential energy surface for the C2H2-N2 system
2012
International audience; An ab initio potential energy surface determined at the CCSD(T) level of theory is presented for the van der Waals complex C2H2-N2. Additional calculations performed with the HF- and DFT-SAPT methods compare well with the CCSD(T) results and allow a better understanding of the main features of this interaction potential surface. An expansion of this surface over spherical harmonics has also been performed. The global energy minimum of the complex is obtained for the linear conformation. The T conformations are the least attractive. Such characteristics mainly arise because of the variation, in sign and in absolute value of the electrostatic energy between all these c…
22nd Colloquium on High Resolution Molecular Spectroscopy: Special Issue dedicated to Gianfranco Di Lonardo
2011
This issue, together with a second issue to appear in early 2012, consists of contributions submitted by participants attending the Colloquium on High Resolution Molecular Spectroscopy (HRMS), held in Dijon, France from 29 August to 2 September 2011. This is the 22nd in a biannual series of international conferences, which in recent years have taken place alternately in Dijon, France (1999, 2003, 2007, 2011) and in another European Country (1997 in Glasgow, Scotland; 2001 in Nijmegen, The Netherlands; 2005 in Salamanca, Spain, 2009 in Castellammare di Stabia, Italy). This series has a longstanding tradition as one of the most important conferences worldwide on all aspects of high resolution…