Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 67, 1989 - Issue 3
Submit an article Journal homepage
24
Views
52
CrossRef citations to date
0
Altmetric
Original Articles

The hyperfine coupling constants of the X3∑- states of NH

Influence of polarization functions and configuration space on the description of spin polarization

Bernd Engels Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstraße 12, D-5300, Bonn 1, F.R. Germany
&
Sigrid D. Peyerimhoff Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstraße 12, D-5300, Bonn 1, F.R. Germany
Pages 583-600 | Received 27 Sep 1988, Accepted 01 Feb 1989, Published online: 23 Aug 2006

Citations (52)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (1)

Andrew Robinson, John Brown, Jesus Flores-Mijangos, Lyndon Zink & Michael Jackson. (2007) Spectroscopic study of the 14NH radical in vibrationally excited levels of the X3Σ− state by far infrared laser magnetic resonance. Molecular Physics 105:5-7, pages 639-662.
Read now

Articles from other publishers (51)

Letitia Birnoschi & Nicholas F. Chilton. (2022) Hyperion : A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling . Journal of Chemical Theory and Computation 18:8, pages 4719-4732.
Crossref
M. Deutsch, S. Wirsing, D. Kaiser, R. F. Fink, P. Tegeder & B. Engels. (2020) Geometry relaxation-mediated localization and delocalization of excitons in organic semiconductors: A quantum chemical study. The Journal of Chemical Physics 153:22.
Crossref
Jan Maier, Marian Deutsch, Julia Merz, Qing Ye, Oliver Diamond, Maja‐Tessa Schilling, Alexandra Friedrich, Bernd Engels & Todd B. Marder. (2020) Highly Conjugated π‐Systems Arising from Cannibalistic Hexadehydro‐Diels–Alder Couplings: Cleavage of C−C Single and Triple Bonds. Chemistry – A European Journal 26:68, pages 15989-16000.
Crossref
Eileen Welz, Julian Böhnke, Rian D. Dewhurst, Holger Braunschweig & Bernd Engels. (2018) Unravelling the Dramatic Electrostructural Differences Between N-Heterocyclic Carbene- and Cyclic (Alkyl)(amino)carbene-Stabilized Low-Valent Main Group Species. Journal of the American Chemical Society 140:39, pages 12580-12591.
Crossref
Dustin Kaiser, Johan M. Winne, Maria Elena Ortiz-Soto, Jürgen Seibel, Thien A. Le & Bernd Engels. (2018) Mechanistical Insights into the Bioconjugation Reaction of Triazolinediones with Tyrosine. The Journal of Organic Chemistry 83:17, pages 10248-10260.
Crossref
Ljiljana Stojanović. (2012) Theoretical Study of Hyperfine Interactions in Small Arsenic-Containing Radicals. The Journal of Physical Chemistry A 116:33, pages 8624-8633.
Crossref
Amitava Adhikary, Anil Kumar, David Becker & Michael D. Sevilla. 2012. Encyclopedia of Radicals in Chemistry, Biology and Materials. Encyclopedia of Radicals in Chemistry, Biology and Materials.
Trygve Helgaker, Sonia Coriani, Poul Jørgensen, Kasper Kristensen, Jeppe Olsen & Kenneth Ruud. (2012) Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations. Chemical Reviews 112:1, pages 543-631.
Crossref
H. Beckers, H. Willner, D. Grote, W. Sander & J. Geier. (2008) Electron paramagnetic resonance spectrum of the FCO2 radical isolated in noble gas matrices. The Journal of Chemical Physics 128:22.
Crossref
Laura Hermosilla, Paloma Calle, Carlos Sieiro, Nuria García, Pilar Tiemblo & Julio Guzmán. (2007) DFT study of the EPR spectral pattern of propagating methacrylic radicals. Chemical Physics 340:1-3, pages 237-244.
Crossref
Eduard Ionescu & Scott A. Reid. (2005) A DFT study of the hyperfine coupling constants of triplet carbenes and biradicals. Journal of Molecular Structure: THEOCHEM 725:1-3, pages 45-53.
Crossref
L. Hermosilla, P. Calle, J. M. García de la Vega & C. Sieiro. (2005) Density Functional Theory Predictions of Isotropic Hyperfine Coupling Constants. The Journal of Physical Chemistry A 109:6, pages 1114-1124.
Crossref
Fuqiang Ban, James W. Gauld, Stacey D. Wetmore & Russell J. Boyd. 2003. EPR of Free Radicals in Solids. EPR of Free Radicals in Solids 239 265 .
Alexei V. Arbuznikov, Martin Kaupp, Vladimir G. Malkin, Roman Reviakine & Olga L. Malkina. (2002) Validation study of meta-GGA functionals and of a model exchange–correlation potential in density functional calculations of EPR parameters. Phys. Chem. Chem. Phys. 4:22, pages 5467-5474.
Crossref
Rajendra Pd.P. Chandra. (2001) Ground and excited states of HNC, NH, and NH2 transients: Ab initio geometries, electronic structures, and molecular properties . The Journal of Chemical Physics 114:17, pages 7450-7460.
Crossref
Robert G. Hayes. (1999) Hyperfine Tensors of [Bis(maleonitriledithioleato)nickel] - . Inorganic Chemistry 39:1, pages 156-158.
Crossref
Saba M. Mattar & Alyson D. Stephens. (1999) Electron paramagnetic resonance evidence for the dihydro-9,10-anthrasemiquinone transient radical anion. Chemical Physics Letters 306:5-6, pages 249-255.
Crossref
Saba M. Mattar. (1999) Calculation of the 1H, 13C, 14N and 33S hyperfine tensors of the 1,3,2-dithiazol-2-yl radical using hybrid density functionals. Chemical Physics Letters 300:5-6, pages 545-552.
Crossref
Jing Kong & Russell J. Boyd. (1997) The convergence of basis set contractions: A case study of the molecular hyperfine structure of NH214. The Journal of Chemical Physics 107:16, pages 6270-6274.
Crossref
Saba M Mattar, William D Hamilton & Christopher T Kingston. (1997) Accuracy of the MRSD-CI technique in computing the X2∑+ ScO and TiN hyperfine tensors. Chemical Physics Letters 271:1-3, pages 125-132.
Crossref
James W. Gauld, Leif A. Eriksson & Leo Radom. (1997) Assessment of Procedures for Calculating Radical Hyperfine Structures. The Journal of Physical Chemistry A 101:7, pages 1352-1359.
Crossref
Saba M. Mattar & Ramaswami Sammynaiken. (1997) Magnetic inequivalency, electron paramagnetic resonance spectroscopy, and electronic structure of the matrix-isolated (η6-C6H3F3)V half-sandwich. The Journal of Chemical Physics 106:3, pages 1094-1111.
Crossref
Saba M. Mattar & Ramaswami Sammynaiken. (1997) Electronic structure, ground state, and electron paramagnetic resonance spectroscopy of the matrix-isolated (η6-C6H6)V and (η6-C6D6)V half-sandwich transients. The Journal of Chemical Physics 106:3, pages 1080-1093.
Crossref
Rudolf Pol�k, Ivana Paidarov�, Vladim�r S�pirko & Philip J. Kuntz. (1996) On the fragmentation dynamics of NH3 ? NH2 + H. I. MRD CI potential energy surfaces. International Journal of Quantum Chemistry 57:3, pages 429-440.
Crossref
Bernd Engels, Leif A. Eriksson & Sten Lunell. 1996. 297 369 .
Vincenzo Barone. (1995) Structure, epr parameters, and reactivity of organic free radicals from a density functional approach. Theoretica Chimica Acta 91:3-4, pages 113-128.
Crossref
Jing Kong, Russell J. Boyd & Leif A. Eriksson. (1995) Re-examination of the hyperfine structure of 14NH2. The Journal of Chemical Physics 102:9, pages 3674-3678.
Crossref
Vladimir G. Malkin, Olga L. Malkina, Leif A. Eriksson & Dennis R. Salahub. 1995. Modern Density Functional Theory - A Tool for Chemistry. Modern Density Functional Theory - A Tool for Chemistry 273 347 .
M. Perić, B. Engels & S. D. Peyerimhoff. 1995. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy 261 356 .
E. Tiemann. 1995. Diatomic Radicals and Ions. Diatomic Radicals and Ions 75 76 .
E. Tiemann. 1995. Diatomic Radicals and Ions. Diatomic Radicals and Ions 60 74 .
H.U. Suter, V. Pleß, M. Ernzerhof & B. Engels. (1994) Difficulties in the calculation of electron spin resonance parameters using density functional methods. Chemical Physics Letters 230:4-5, pages 398-404.
Crossref
Leif A. Eriksson, Vladimir G. Malkin, Olga L. Malkina & Dennis R. Salahub. (1994) The effects of nonlocal gradient corrections in density functional calculations of hydrocarbon radical hyperfine structures. International Journal of Quantum Chemistry 52:4, pages 879-901.
Crossref
Saba M. Mattar, Christopher Kennedy & Christine Bourque. (1994) Interpretation of the 17O magnetic inequivalency in 14N17O2. A theoretical and MRSD-CI study. Chemical Physics Letters 227:6, pages 539-544.
Crossref
J. Fišer & J. Vojtík. (1994) Rovibrational dependence of the ab initio nuclear quadrupole coupling constants in the X3Σ− state of NH. Chemical Physics 182:2-3, pages 217-223.
Crossref
Hiroshi Nakatsuji, Masahiro Ehara & Takamasa Momose. (1994) Hyperfine splitting constants studied by the symmetry adapted cluster-configuration interaction method. The Journal of Chemical Physics 100:8, pages 5821-5828.
Crossref
Leif A. Eriksson, Olga L. Malkina, Vladimir G. Malkin & Dennis R. Salahub. (1994) The hyperfine structures of small radicals from density functional calculations. The Journal of Chemical Physics 100:7, pages 5066-5075.
Crossref
S. Ajith Perera, John D. Watts & Rodney J. Bartlett. (1994) A theoretical study of hyperfine coupling constants. The Journal of Chemical Physics 100:2, pages 1425-1434.
Crossref
B. Engels. (1994) A detailed study of the configuration selected multireference configuration interaction method combined with perturbation theory to correct the wave function. The Journal of Chemical Physics 100:2, pages 1380-1386.
Crossref
Leif A. Eriksson, Vladimir G. Malkin, Olga L. Malkina & Dennis R. Salahub. (1993) Density functional calculations of isotropic hyperfine coupling constants of radical cations. The Journal of Chemical Physics 99:12, pages 9756-9763.
Crossref
Berta Fernández, Poul Jo/rgensen, E. A. McCulloughJr.Jr. & Jack Simons. (1993) Calculation of hyperfine coupling constants of the ground state X  3Σ− of NH and B2 . The Journal of Chemical Physics 99:8, pages 5995-6003.
Crossref
Nobuhiko Ishii & Tatsuo Shimizu. (1993) Calculation of hyperfine coupling constants of radicals by density-functional theory. Physical Review A 48:2, pages 1691-1694.
Crossref
Walter Hack, Reinhard Haubold, Claudia Heinrich-Sterzel, Hannelore Keller-Rudek, Ulrike Ohms-Bredemann, Dag Schiöberg & Carol StrametzWalter Hack, Reinhard Haubold, Claudia Heinrich-Sterzel, Hannelore Keller-Rudek, Ulrike Ohms-Bredemann, Dag Schiöberg & Carol Strametz. 1993. N Nitrogen. N Nitrogen 14 278 .
Vinzenz Bachler & Knut Hildenbrand. (1992) EPR-detection of the guanosyl radical cation in aqueous solution. Quantum chemically supported assignment of nitrogen and proton hyperfine couplings. International Journal of Radiation Applications and Instrumentation. Part C. Radiation Physics and Chemistry 40:1, pages 59-68.
Crossref
Jens Oddershede, Ivana Paidarová & Vladimir Špirko. (1992) The vibrational dependence of the magnetic hyperfine interaction constants of ammonia. Journal of Molecular Spectroscopy 152:2, pages 342-354.
Crossref
B. Engels, M. Perić, W. Reuter, S. D. Peyerimhoff & F. Grein. (1992) Study of the hyperfine coupling constants (14N and 1H) of the NH2 molecules in the X  2 B 1 ground state and the A  2 A 1 excited state . The Journal of Chemical Physics 96:6, pages 4526-4535.
Crossref
Tatsuya Nakano, Kenji Morihahsi & Osamu Kikuchi. (1991) Ab initio ROHF CI calculations of hyperfine coupling constants of small π radicals. Chemical Physics Letters 186:6, pages 572-576.
Crossref
B. Engels. (1991) Estimation of the influence of the configurations neglected within truncated multi-reference CI wavefunctions on molecular properties. Chemical Physics Letters 179:4, pages 398-404.
Crossref
Lars Sjöqvist, Anders Lund, Leif A. Eriksson, Sten Lunell & Masuru Shiotani. (1991) Structure of the azetidine radical cation and the neutral azetidin-1-yl radical. An ab initio and electron paramagnetic resonance study. J. Chem. Soc., Faraday Trans. 87:8, pages 1083-1088.
Crossref
K. Funken, B. Engels, S.D. Peyerimhoff & F. Grein. (1990) Study of the hyperfine coupling constants of the molecules NH2, NHD and ND2. Chemical Physics Letters 172:2, pages 180-186.
Crossref
Daniel M. Chipman. (1989) Calculation of spin densities in diatomic first-row hydrides. The Journal of Chemical Physics 91:9, pages 5455-5465.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.