The NMR indirect nuclear spin-spin coupling constant of the HD molecule

Molecular Physics

Volumn 110, Issue 19-20, 2012, Pages 2611-2617

  Helgaker, Trygve ^a   Jaszuski, Micha ^b   Garbacz, Piotr ^c   Jackowski, Karol ^c  

^a UNIVERSITY OF OSLO   (Norway)

^b INSTITUTE OF ORGANIC CHEMISTRY   (Poland)

^c UNIVERSITY OF WARSAW   (Poland)

Author keywords

ab initio FCI calculations; gas phase 2H NMR; HD molecule; indirect nuclear spin spin coupling constants

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; BASIS-SET LIMITS; CONFIGURATION INTERACTIONS; EQUILIBRIUM VALUE; ERROR BARS; EXPERIMENTAL VALUES; GASPHASE; SPIN-SPIN COUPLING CONSTANTS; TEMPERATURE CORRECTION; ZERO-POINT VIBRATIONAL CORRECTIONS;

CALCULATIONS; MOLECULES; QUANTUM CHEMISTRY;

SPIN DYNAMICS;

EID: 84868382756     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.729097     Document Type: Article

References (61)

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47. Jensen, F. 2005. Theor. Chem. Acc., 113: 267
48. F. Jensen (private communication, 2012)
49. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, 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 Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information
50. Mielke, SL, Garrett, BC, and, Peterson, KA. 1999. J. Chem. Phys., 111: 3806
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56. Harding, ME, Lenhart, M, Auer, AA, and, Gauss, J. 2008. J. Chem. Phys., 128: 244111
57. Auer, AA, Gauss, J, and, Stanton, JF. 2003. J. Chem. Phys., 118: 10407
58. T.A. Ruden and K. Ruud, in Calculation of NMR and EPR parameters. Theory and applications, edited by M. Kaupp, M. Bhl and V.G. Malkin (Wiley-VCH, Weinheim, 2004), Chap. 10, p. 153
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