The NMR indirect nuclear spin–spin coupling constant of the HD molecule (English)
- New search for: Helgaker, Trygve
- New search for: Jaszuński, Michał
- New search for: Garbacz, Piotr
- New search for: Jackowski, Karol
- New search for: Helgaker, Trygve
- New search for: Jaszuński, Michał
- New search for: Garbacz, Piotr
- New search for: Jackowski, Karol
In:
Molecular Physics
;
110
, 19-20
;
2611-2617
;
2012
- Article (Journal) / Electronic Resource
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Title:The NMR indirect nuclear spin–spin coupling constant of the HD molecule
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Contributors:Helgaker, Trygve ( author ) / Jaszuński, Michał ( author ) / Garbacz, Piotr ( author ) / Jackowski, Karol ( author )
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Published in:Molecular Physics ; 110, 19-20 ; 2611-2617
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Publisher:
- New search for: Taylor & Francis Group
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Publication date:2012-10-01
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Size:7 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 110, Issue 19-20
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 2313
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ForewordGauss, Jürgen / Helgaker, Trygve / Stanton, John F. et al. | 2012
- 2315
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Hyper Raman spectra calculated in a time-dependent Hartree–Fock methodMohammed, Abdelsalam / Ågren, Hans / Ringholm, Magnus / Thorvaldsen, Andreas J. / Ruud, Kenneth et al. | 2012
- 2321
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Effects of vibrational averaging on coupled cluster calculations of spin–spin coupling constants for hydrocarbonsSneskov, Kristian / Stanton, John F. et al. | 2012
- 2329
-
Comparing long-range corrected functionals in the cis–trans isomerisation of the retinal chromophoreRostov, Ivan V. / Kobayashi, Rika / Amos, Roger D. et al. | 2012
- 2337
-
Harmonically trapped jelliumLoos, Pierre-François / Gill, Peter M.W. et al. | 2012
- 2343
-
A remark on the disconnected nature of Lagrange equations in the context of a linear-scaling implementation of the coupled-cluster energy gradientsLyakh, Dmitry I. / Bartlett, Rodney J. et al. | 2012
- 2349
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A coupled-cluster approach to the relative strains in [1.1.1]propellane, its derivatives and hetero[1.1.1]propellanesXu, Hanying / Saebo, Svein / Pittman, Charles U.Jr et al. | 2012
- 2359
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Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometryCazzoli, Gabriele / Puzzarini, Cristina / Gauss, Jürgen et al. | 2012
- 2371
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Phenolic polymer–surface interactions from ab initio computationsBauschlicher, Charles W.Jr. / Lawson, John W. et al. | 2012
- 2381
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Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studiesFeller, David / Peterson, Kirk A. / Dixon, David A. et al. | 2012
- 2401
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Defined-sector explicit solvent in the continuum model approach for computational prediction of pK aAbramson, Rebecca / Baldridge, Kim K. et al. | 2012
- 2413
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The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock termIzsák, Róbert / Hansen, Andreas / Neese, Frank et al. | 2012
- 2419
-
Fundamental vibrational frequencies and spectroscopic constants for the methylperoxyl radical, CH3O2, and related isotopologues 13CH3OO, CH3 18O18O, and CD3OOAgarwal, Jay / Simmonett, Andrew C. / Schaefer, Henry F.III et al. | 2012
- 2429
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In search of the dark state of 5-methyl-2-hydroxypyrimidine using a numerical DFT/MRCI gradientPohler, Larissa / Kleinschmidt, Martin / Etinski, Mihajlo / Marian, Christel M. et al. | 2012
- 2439
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Molecular structure of a gold beta -octakis(trifluoromethyl)-meso-triarylcorrole: an 85^o difference in saddling dihedral relative to copperThomas, K.E. / Beavers, C.M. / Ghosh, A. et al. | 2012
- 2439
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Molecular structure of a gold β-octakis(trifluoromethyl)-meso-triarylcorrole: an 85° difference in saddling dihedral relative to copperThomas, Kolle E. / Beavers, Christine M. / Ghosh, Abhik et al. | 2012
- 2445
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Explorative computational study of the singlet fission processHavenith, Remco W.A. / de Gier, Hilde D. / Broer, Ria et al. | 2012
- 2455
-
The binatural orbitals of electronic transitionsMalmqvist, Per Åke / Veryazov, Valera et al. | 2012
- 2465
-
Dissociation dynamics of the low-lying Rydberg states of Xe2: a velocity map imaging studyHopkins, W. Scott / Mackenzie, Stuart R. et al. | 2012
- 2477
-
Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?Karton, Amir / Martin, Jan M.L. et al. | 2012
- 2493
-
The extended S1/S0 conical intersection seam for the photochemical 2 + 2 cycloaddition of two ethylene moleculesSerrano-Pérez, Juan J. / Bearpark, Michael J. / Robb, Michael A. et al. | 2012
- 2503
-
New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfacesBaranowska-Ła¸czkowska, Angelika / Fernández, Berta / Rizzo, Antonio / Jansík, Branislav et al. | 2012
- 2513
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Refined energetic ordering for sulphate–water (n = 3–6) clusters using high-level electronic structure calculationsLambrecht, Daniel S. / McCaslin, Laura / Xantheas, Sotiris S. / Epifanovsky, Evgeny / Head-Gordon, Martin et al. | 2012
- 2523
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The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: a benchmark study using a newly developed infrastructure for the processing of quantum chemical dataGlöß, Andreas / Brändle, Martin P. / Klopper, Wim / Lüthi, Hans P. et al. | 2012
- 2535
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Atomic C 6 dispersion coefficients: a four-component relativistic Kohn–Sham studySulzer, David / Norman, Patrick / Saue, Trond et al. | 2012
- 2543
-
First-order properties and Buckingham birefringence of N2O and OCS – A computational (re)investigationCoriani, Sonia / Puzzarini, Cristina / Rizzo, Antonio et al. | 2012
- 2557
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On one-electron basis set extrapolation of atomic and molecular correlation energiesSchwenke, David W. et al. | 2012
- 2569
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Construction of the two-electron contribution to the Fock matrix by numerical integrationLosilla, Sergio A. / Mehine, Mooses M. / Sundholm, Dage et al. | 2012
- 2579
-
Parallelization of the polarizable embedding scheme for higher-order response functionsSteindal, Arnfinn Hykkerud / Olsen, Jógvan Magnus Haugaard / Frediani, Luca / Kongsted, Jacob / Ruud, Kenneth et al. | 2012
- 2587
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Accurate and efficient calculation of excited vibrational states from quartic potential energy surfacesDavisson, John L. / Brinkmann, Nicole R. / Polik, William F. et al. | 2012
- 2599
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Potential energy surface for dissociation including spin–orbit effectsSiebert, Matthew R. / Aquino, Adelia J.A. / de Jong, Wibe A. / Granucci, Giovanni / Hase, William L. et al. | 2012
- 2611
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The NMR indirect nuclear spin–spin coupling constant of the HD moleculeHelgaker, Trygve / Jaszuński, Michał / Garbacz, Piotr / Jackowski, Karol et al. | 2012