World Library  


Add to Book Shelf
Flag as Inappropriate
Email this Book

The Journal of Chemical Physics : The multiconfigurational-reference internally contracted configuration interaction/complete basis set study of the excited states of the trifluoride anion F3-

By Jirí Czernek and Oldrich Živný

Click here to view

Book Id: WPLBN0002169501
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 21 November 2008

Title: The Journal of Chemical Physics : The multiconfigurational-reference internally contracted configuration interaction/complete basis set study of the excited states of the trifluoride anion F3-  
Author: Jirí Czernek and Oldrich Živný
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

Citation

APA MLA Chicago

And Oldrich Živný, J. C. (n.d.). The Journal of Chemical Physics : The multiconfigurational-reference internally contracted configuration interaction/complete basis set study of the excited states of the trifluoride anion F3-. Retrieved from http://hawaiilibrary.net/


Description
Description: The multiconfigurational-reference internally contracted configuration interaction (MRCI)/aug-cc-pVQZ-based computational protocol was employed to search for the minima of the potential energy surface of the low-lying singlet and triplet electronic states of the trifluoride anion F3− in the D∞h, C∞v, C2v, and Cs symmetry groups. The 2 bound state was located (re = 1.8777 Å and θ = 103.39°), which was predicted to lie less than 1 eV above the X g+ ground state (re = 1.7382 Å) by both the MRCI and equation-of-motion coupled-cluster singles, doubles and triples approaches [the MRCI adiabatic excitation energy extrapolated to the complete basis set (CBS) limit was 0.91 eV]. The latter value is proposed as a reliable estimate of the singlet-triplet energy gap in F3−. The vertical transitions from the X g+ state were analyzed in terms of the reorganization of electrons leading to the excited states and the corresponding MRCI/CBS excitation energies.

 

Click To View

Additional Books


  • Applied Physics Letters : Glasslike stat... Volume Issue : December 2008 (by )
  • Applied Physics Letters : Photonic integ... Volume Issue : December 2008 (by )
  • The Journal of Chemical Physics : Pair c... Volume Issue : November 2008 (by )
  • Applied Physics Letters : Restoration of... Volume Issue : December 2008 (by )
  • Applied Physics Letters : Single quantum... Volume Issue : December 2008 (by )
  • Journal of Applied Physics : Patterning ... Volume Issue : November 2008 (by )
  • Physics of Fluids : Introduction: 25th A... Volume Issue : September 2008 (by )
  • Review of Scientific Instruments : High-... Volume Issue : December 2008 (by )
  • Journal of Applied Physics : Tailoring n... Volume Issue : November 2008 (by )
  • Journal of Applied Physics : The influen... Volume Issue : November 2008 (by )
  • Physics of Plasmas : Lower-hybrid drift ... Volume Issue : November 2008 (by )
  • Physics of Fluids : Symmetry unbreaking ... Volume Issue : September 2008 (by )
Scroll Left
Scroll Right

 



Copyright © World Library Foundation. All rights reserved. eBooks from Hawaii eBook Library are sponsored by the World Library Foundation,
a 501c(4) Member's Support Non-Profit Organization, and is NOT affiliated with any governmental agency or department.