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In the case of parametrization of the electronic Zeeman splitting, it has been shown that the linear Zeeman term is adequate for S = 1\/2 and 1 transition metal complexes, and for S \u2265 3\/2 systems higher-order Zeeman terms typically can be neglected. However, it has been reported that CoTp2 (Tp = tris(pyrazolyl)borate), a high-spin S = 3\/2 cobalt(II) complex possessing an orbitally almost doubly degenerate 4E ground level, features a non-negligible cubic Zeeman term that is even on a par with the corresponding linear term. Here we describe the physical origin of the exceptionally large cubic Zeeman term of CoTp2. Based on highly correlated wave function-based ab initio calculations, our effective Hamiltonian analysis successfully reproduces the zero-field splitting and effective g-factors of the ground Kramers doublet determined experimentally. It further discloses that substantial first-order orbital angular momentum that is introduced to the ground quartet by the efficient spin\u2013orbit coupling within the 4E manifold is disproportionate to the spin angular momentum for a given magnetic substate. As a consequence, the total magnetic moment derived from both spin and orbital angular momenta does not scale proportionally to the linear combination of pseudospin operators, which necessitates incorporation of cubic Zeeman terms in the SH to accurately model the magnetic moment. More importantly, our in-depth dissection reveals that when the energy gap of the two orbital components of 4E is less than 2\u03b6 (\u03b6 is the effective one-electron spin\u2013orbit coupling constant), the magnitude of the cubic Zeeman terms becomes comparable to those of the linear counterparts. Thus, higher-order Zeeman terms become essential for S \u2265 3\/2 systems featuring orbital near-degeneracies.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c02336","type":"journal-article","created":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T15:51:07Z","timestamp":1784735467000},"page":"6058-6067","source":"Crossref","is-referenced-by-count":0,"title":["Exceedingly Large\nCubic Zeeman Terms for a High Spin\nCobalt(II) Complex Originated from the Substantial Unquenched Orbital\nAngular Momentum"],"prefix":"10.1021","volume":"130","author":[{"given":"Qiyi","family":"Miao","sequence":"first","affiliation":[{"name":"Chinese Academy of Sciences , , 457 Zhongshan Road , ,","place":["Dalian, China, 116023"]},{"name":"Sun Yat-Sen University , , ,","place":["Guangzhou, China, 510275"]},{"name":"University of Chinese Academy of Sciences , ,","place":["Beijing, China, 100049"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9747-1412","authenticated-orcid":true,"given":"Shengfa","family":"Ye","sequence":"additional","affiliation":[{"name":"Chinese Academy of Sciences , , 457 Zhongshan Road , ,","place":["Dalian, China, 116023"]},{"name":"Sun Yat-Sen University , , ,","place":["Guangzhou, China, 510275"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,22]]},"reference":[{"issue":"1","key":"2026080608140403700_cit1","doi-asserted-by":"publisher","first-page":"11","DOI":"10.1081\/ASR-100103089","article-title":"Spin-Hamiltonian Formalisms in Electron Magnetic Resonance\n(EMR) and Related Spectroscopies","volume":"36","author":"Rudowicz","year":"2001","journal-title":"Appl. Spectrosc.\nRev."},{"issue":"22","key":"2026080608140403700_cit2","doi-asserted-by":"publisher","first-page":"1495","DOI":"10.1002\/qua.24721","article-title":"Basics of\nthe Spin Hamiltonian Formalism","volume":"114","author":"Mostafanejad","year":"2014","journal-title":"Int. J. Quantum\nChem."},{"key":"2026080608140403700_cit3","doi-asserted-by":"publisher","first-page":"345","DOI":"10.1002\/3527600698.ch9","article-title":"Interpretation\nand Calculation of Spin-Hamiltonian Parameters in Transition Metal\nComplexes","volume-title":"Magnetism: Molecules to Materials\nIV","author":"Neese","year":"2001"},{"key":"2026080608140403700_cit4","doi-asserted-by":"publisher","first-page":"397","DOI":"10.1002\/9781118571767.ch6","article-title":"Ab Initio Methodology for Pseudospin Hamiltonians of Anisotropic\nMagnetic Complexes","volume-title":"Advances in Chemical\nPhysics","author":"Chibotaru","year":"2013"},{"issue":"6","key":"2026080608140403700_cit5","doi-asserted-by":"publisher","first-page":"939","DOI":"10.1088\/0370-1328\/73\/6\/413","article-title":"The Spin Hamiltonian\nof a \u03938 Quartet","volume":"73","author":"Bleaney","year":"1959","journal-title":"Proc. Phys. 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Synthesis and Molecular\nStructure of (Dibenzo-18-Crown-6)Bis(Tetrahydrofuran)Sodium (Meso-Tetraphenylporphinato)Ferrate\nand Bis[Tris(Tetrahydrofuran)Sodium] (Meso-Tetraphenylporphinato)Ferrate","volume":"23","author":"Mashiko","year":"1984","journal-title":"Inorg. Chem."},{"issue":"7","key":"2026080608140403700_cit9","doi-asserted-by":"publisher","first-page":"4966","DOI":"10.1021\/acs.inorgchem.1c00031","article-title":"Experimental and Theoretical Evidence\nfor an Unusual Almost Triply Degenerate Electronic Ground State of\nFerrous Tetraphenylporphyrin","volume":"60","author":"Tarrago","year":"2021","journal-title":"Inorg. 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S.\n          \n          The Theory\nof Transition-Metal Ions; Reprint., digitally printed version; Cambridge University Press: Cambridge, 2009."},{"issue":"3","key":"2026080608140403700_cit24","doi-asserted-by":"publisher","first-page":"870","DOI":"10.1103\/PhysRevB.20.870","article-title":"Electron-Paramagnetic-Resonance\nData Interpretation\nfor a \u0393 8 (O h) State in a Cubic Crystal Field","volume":"20","author":"Bernstein","year":"1979","journal-title":"Phys. Rev. B"},{"key":"2026080608140403700_cit25","doi-asserted-by":"publisher","first-page":"170","DOI":"10.1016\/j.jmmm.2014.11.024","article-title":"High Frequency (208 GHz) Determination of the Cubic\nSpin Zeeman Term for the U3+ Ion in the Dilute Magnetic Semiconductor\nCrystals of Pb1-U Te and Pb1-U Se at 5 K by Electron Paramagnetic\nResonance","volume":"378","author":"Misra","year":"2015","journal-title":"J. Magn. Magn. Mater."},{"issue":"10","key":"2026080608140403700_cit26","doi-asserted-by":"publisher","first-page":"468","DOI":"10.1103\/PhysRevLett.5.468","article-title":"Spin Hamiltonian\nof Co 2+","volume":"5","author":"Ham","year":"1960","journal-title":"Phys. Rev. Lett."},{"issue":"10","key":"2026080608140403700_cit27","doi-asserted-by":"publisher","first-page":"3249","DOI":"10.1063\/1.1725703","article-title":"Electron Paramagnetic\nResonance of Re4+ in Single Crystals\nof K2PtCl6","volume":"41","author":"Rahn","year":"1964","journal-title":"J. Chem. Phys."},{"issue":"16","key":"2026080608140403700_cit28","doi-asserted-by":"publisher","first-page":"2218","DOI":"10.1016\/j.physb.2009.04.020","article-title":"Theoretical\nStudy for the Cubic Spin-Hamiltonian Parameters of 3d3(7) Ions","volume":"404","author":"Lei","year":"2009","journal-title":"Phys. B Condens. 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Phys."},{"issue":"6","key":"2026080608140403700_cit43","doi-asserted-by":"publisher","first-page":"064112","DOI":"10.1063\/1.4739763","article-title":"Ab Initio Calculation\nof Anisotropic Magnetic Properties of Complexes.\nI. Unique Definition of Pseudospin Hamiltonians and Their Derivation","volume":"137","author":"Chibotaru","year":"2012","journal-title":"J. Chem. Phys."},{"issue":"15","key":"2026080608140403700_cit44","doi-asserted-by":"publisher","first-page":"3708","DOI":"10.1002\/chem.201605102","article-title":"Ab Initio Crystal Field for Lanthanides","volume":"23","author":"Ungur","year":"2017","journal-title":"Chem. - Eur. 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Phys.\nC Solid State Phys."},{"issue":"23","key":"2026080608140403700_cit47","doi-asserted-by":"publisher","first-page":"12129","DOI":"10.1063\/1.1626543","article-title":"Comparative Assessment\nof a New Nonempirical Density Functional: Molecules and Hydrogen-Bonded\nComplexes","volume":"119","author":"Staroverov","year":"2003","journal-title":"J. Chem. Phys."},{"issue":"7","key":"2026080608140403700_cit48","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-Functional\nThermochemistry. III. The Role of Exact Exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"issue":"2","key":"2026080608140403700_cit49","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development\nof the Colle-Salvetti\nCorrelation-Energy Formula into a Functional of the Electron Density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. 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A"},{"key":"2026080608140403700_cit51","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/9781119951438.eibc2883","article-title":"Application of\nWavefunction-Based\nMultireference Calculations on Studies of High-Valent Biomimetic Iron\nComplexes","volume-title":"Encyclopedia of Inorganic and\nBioinorganic Chemistry","author":"Chen","year":"2024"},{"issue":"16","key":"2026080608140403700_cit52","doi-asserted-by":"publisher","first-page":"12786","DOI":"10.1039\/D4CP00683F","article-title":"Delving into Theoretical and Computational Considerations\nfor Accurate Calculation of Chemical Shifts in Paramagnetic Transition\nMetal Systems Using Quantum Chemical Methods","volume":"26","author":"Islam","year":"2024","journal-title":"Phys. Chem. Chem. 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