{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,4]],"date-time":"2026-06-04T17:58:36Z","timestamp":1780595916172,"version":"3.54.1"},"reference-count":50,"publisher":"AIP Publishing","issue":"4","funder":[{"DOI":"10.13039\/501100003052","name":"Ministry of Trade, Industry, and Energy","doi-asserted-by":"publisher","award":["RS-2023-00265582"],"award-info":[{"award-number":["RS-2023-00265582"]}],"id":[{"id":"10.13039\/501100003052","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002648","name":"Catholic University of Korea","doi-asserted-by":"publisher","award":["2024"],"award-info":[{"award-number":["2024"]}],"id":[{"id":"10.13039\/501100002648","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2025,7,28]]},"abstract":"<jats:p>The potential energy curves (PECs) for the ground and low-lying excited states of AuTe are calculated using multireference configuration interaction with the Davidson correction, incorporating spin\u2013orbit coupling (SOC). The ground state of AuTe is identified as the \u03a9 = 3\/2[(1)2\u03a03\/2] state. Spectroscopic constants for the ground and low-lying excited states are derived from the computed PECs and generally exhibit excellent agreement with available experimental results. In addition, the experimental energy level ordering of the Te atom, in which the 3P0 state lies below the 3P1 state, is successfully reproduced by incorporating both the second-order SOC and dynamic electron correlation effects. The analysis indicates that while second-order SOC contributes to lowering the energy of the 3P0 state, including the dynamic electron correlation is essential for achieving the correct energy ordering. The spin\u2013orbit (SO) effect in the ground state of AuTe is found to be negligible, resulting from the mutual cancellation of SO contributions from Au and Te atoms, which is rationalized through the natural bond orbital analysis. These results offer valuable insights into the fundamental nature of gold\u2013chalcogen bonding and serve as a benchmark for future experimental and theoretical investigations of AuTe and related systems.<\/jats:p>","DOI":"10.1063\/5.0258887","type":"journal-article","created":{"date-parts":[[2025,7,31]],"date-time":"2025-07-31T10:12:44Z","timestamp":1753956764000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Multireference configuration interaction study of potential energy curves of gold monotelluride (AuTe) and energy levels of Te atom incorporating spin\u2013orbit coupling"],"prefix":"10.1063","volume":"163","author":[{"given":"Jeongmin","family":"Park","sequence":"first","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wonil","family":"Seo","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ingyeong","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1214-8822","authenticated-orcid":false,"given":"Eunji","family":"Park","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jungyoon","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5320-5259","authenticated-orcid":false,"given":"Rajesh K.","family":"Yadav","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Environmental Science, Madan Mohan Malaviya University of Technology 2 , Gorakhpur 273010, Uttar Pradesh,","place":["India"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7783-0200","authenticated-orcid":false,"given":"Joonghan","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662,","place":["Republic of Korea"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2025,7,31]]},"reference":[{"key":"2025073106123928800_c1","doi-asserted-by":"publisher","first-page":"343","DOI":"10.1039\/b9nr00160c","article-title":"Quantum sized, thiolate-protected gold nanoclusters","volume":"2","year":"2010","journal-title":"Nanoscale"},{"key":"2025073106123928800_c2","doi-asserted-by":"publisher","first-page":"834","DOI":"10.1021\/ar400068w","article-title":"Theoretical and experimental insights into the origin of the catalytic activity of subnanometric gold clusters: Attempts to predict reactivity with clusters and nanoparticles of gold","volume":"47","year":"2014","journal-title":"Acc. Chem. Res."},{"key":"2025073106123928800_c3","doi-asserted-by":"publisher","first-page":"1549","DOI":"10.1039\/c4nr05794e","article-title":"Atomically precise metal nanoclusters: Stable sizes and optical properties","volume":"7","year":"2015","journal-title":"Nanoscale"},{"key":"2025073106123928800_c4","doi-asserted-by":"publisher","first-page":"e1922774","DOI":"10.1080\/00268976.2021.1922774","article-title":"Multireference configuration interaction and coupled cluster study of Gold monosulfide (AuS) including spin\u2013orbit coupling","volume":"119","year":"2021","journal-title":"Mol. Phys."},{"key":"2025073106123928800_c5","doi-asserted-by":"publisher","first-page":"3977","DOI":"10.1088\/0953-8984\/5\/23\/025","article-title":"Optical properties of incommensurately modulated calaverite, AuTe2","volume":"5","year":"1993","journal-title":"J.\u00a0Phys.: Condens. Matter"},{"key":"2025073106123928800_c6","doi-asserted-by":"publisher","first-page":"9945","DOI":"10.1073\/pnas.1802836115","article-title":"Old puzzle of incommensurate crystal structure of calaverite AuTe2 and predicted stability of novel AuTe compound","volume":"115","year":"2018","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2025073106123928800_c7","doi-asserted-by":"publisher","first-page":"2569","DOI":"10.1039\/b801696h","article-title":"Selective growth of gold nanoparticles onto tellurium nanowires via a green chemical route","volume":"18","year":"2008","journal-title":"J.\u00a0Mater. Chem."},{"key":"2025073106123928800_c8","doi-asserted-by":"publisher","first-page":"125001","DOI":"10.1088\/1361-648x\/aa5b82","article-title":"Adsorption of Te atoms on Au(111) and the emergence of an adatom-induced bound state","volume":"29","year":"2017","journal-title":"J.\u00a0Phys.: Condens. Matter"},{"key":"2025073106123928800_c9","volume-title":"Molecular Spectra and Molecular Structure: IV. Constants of Diatomic Molecules","year":"1979"},{"key":"2025073106123928800_c10","doi-asserted-by":"publisher","first-page":"5951","DOI":"10.1021\/jp0500283","article-title":"Density functional study of AuXq (X = O, S, Se, Te, q = +1, 0, \u22121) molecules","volume":"109","year":"2005","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025073106123928800_c11","doi-asserted-by":"publisher","first-page":"2022","DOI":"10.1021\/acs.jpca.6b12086","article-title":"Benchmarking density functionals for chemical bonds of gold","volume":"121","year":"2017","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025073106123928800_c12","volume-title":"Quantum Chemistry","year":"2007"},{"key":"2025073106123928800_c13","doi-asserted-by":"publisher","first-page":"1559","DOI":"10.1063\/1.1800011","article-title":"Handbook of basic atomic spectroscopic data","volume":"34","year":"2005","journal-title":"J.\u00a0Phys. Chem. Ref. Data"},{"key":"2025073106123928800_c14","first-page":"399","volume-title":"Ab Initio Methods in Quantum Chemistry II","year":"1987"},{"key":"2025073106123928800_c15","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1016\/s0009-2614(00)01035-6","article-title":"Numerical illustration of third-order Douglas\u2013Kroll method: Atomic and molecular properties of superheavy element 112","volume":"329","year":"2000","journal-title":"Chem. Phys. Lett."},{"key":"2025073106123928800_c16","doi-asserted-by":"publisher","first-page":"7786","DOI":"10.1063\/1.1316037","article-title":"The higher-order Douglas\u2013Kroll transformation","volume":"113","year":"2000","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c17","doi-asserted-by":"publisher","first-page":"1434","DOI":"10.1007\/s00214-013-1434-9","article-title":"Correlation consistent, Douglas\u2013Kroll\u2013Hess relativistic basis sets for the 5p and 6p elements","volume":"133","year":"2014","journal-title":"Theor. Chem. Acc."},{"key":"2025073106123928800_c18","doi-asserted-by":"publisher","first-page":"5335","DOI":"10.1021\/acs.jpca.1c03675","article-title":"Coupled cluster studies of platinum\u2013actinide interactions. Thermochemistry of PtAnOn+ (n = 0\u20132 and An = U, Np, Pu)","volume":"125","year":"2021","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025073106123928800_c19","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1002\/qua.560080106","article-title":"Configuration interaction calculations on the nitrogen molecule","volume":"8","year":"1974","journal-title":"Int. J. Quantum Chem."},{"key":"2025073106123928800_c20","doi-asserted-by":"publisher","first-page":"5803","DOI":"10.1063\/1.455556","article-title":"An efficient internally contracted multiconfiguration\u2013reference configuration interaction method","volume":"89","year":"1988","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c21","doi-asserted-by":"publisher","first-page":"514","DOI":"10.1016\/0009-2614(88)87412-8","article-title":"An efficient method for the evaluation of coupling coefficients in configuration interaction calculations","volume":"145","year":"1988","journal-title":"Chem. Phys. Lett."},{"key":"2025073106123928800_c22","doi-asserted-by":"publisher","first-page":"1823","DOI":"10.1080\/00268970009483386","article-title":"Spin\u2013orbit matrix elements for internally contracted multireference configuration interaction wavefunctions","volume":"98","year":"2000","journal-title":"Mol. Phys."},{"key":"2025073106123928800_c23","doi-asserted-by":"publisher","first-page":"8718","DOI":"10.1063\/1.464480","article-title":"Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree\u2013Fock and other general single determinant reference functions. Energies and analytical gradients","volume":"98","year":"1993","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c24","doi-asserted-by":"publisher","first-page":"11113","DOI":"10.1063\/1.1622924","article-title":"Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16\u201318 elements","volume":"119","year":"2003","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c25","doi-asserted-by":"publisher","first-page":"2851","DOI":"10.1021\/jp031064+","article-title":"Main group atoms and dimers studied with a new relativistic ANO basis set","volume":"108","year":"2004","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025073106123928800_c26","doi-asserted-by":"publisher","first-page":"3742","DOI":"10.1103\/physreva.33.3742","article-title":"Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators","volume":"33","year":"1986","journal-title":"Phys. Rev. A"},{"key":"2025073106123928800_c27","doi-asserted-by":"publisher","first-page":"6016","DOI":"10.1103\/physreva.39.6016","article-title":"Revision of the Douglas\u2013Kroll transformation","volume":"39","year":"1989","journal-title":"Phys. Rev. A"},{"key":"2025073106123928800_c28","volume-title":"MOLPRO, 2023.2, a package of ab\u00a0initio programs"},{"key":"2025073106123928800_c29","doi-asserted-by":"publisher","first-page":"167","DOI":"10.1016\/j.jqsrt.2016.05.028","article-title":"LEVEL: A computer program for solving the radial Schr\u00f6dinger equation for bound and quasibound levels","volume":"186","year":"2017","journal-title":"J.\u00a0Quant. Spectrosc. Radiat. Transfer"},{"key":"2025073106123928800_c30","doi-asserted-by":"publisher","first-page":"B864","DOI":"10.1103\/physrev.136.b864","article-title":"Inhomogeneous electron gas","volume":"136","year":"1964","journal-title":"Phys. Rev."},{"key":"2025073106123928800_c31","doi-asserted-by":"publisher","first-page":"A1133","DOI":"10.1103\/physrev.140.a1133","article-title":"Self-consistent equations including exchange and correlation effects","volume":"140","year":"1965","journal-title":"Phys. Rev."},{"key":"2025073106123928800_c32","doi-asserted-by":"publisher","first-page":"4597","DOI":"10.1063\/1.466059","article-title":"Relativistic regular two-component Hamiltonians","volume":"99","year":"1993","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c33","doi-asserted-by":"publisher","first-page":"9783","DOI":"10.1063\/1.467943","article-title":"Relativistic total energy using regular approximations","volume":"101","year":"1994","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c34","doi-asserted-by":"publisher","first-page":"6505","DOI":"10.1063\/1.472460","article-title":"The zero-order regular approximation for relativistic effects: The effect of spin\u2013orbit coupling in closed shell molecules","volume":"105","year":"1996","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c35","doi-asserted-by":"publisher","first-page":"281","DOI":"10.1002\/(sici)1097-461x(1996)57:3&lt;281::aid-qua2&gt;3.0.co;2-u","article-title":"Relativistic regular two-component Hamiltonians","volume":"57","year":"1996","journal-title":"Int. J. Quantum Chem."},{"key":"2025073106123928800_c36","doi-asserted-by":"publisher","first-page":"8943","DOI":"10.1063\/1.478813","article-title":"Geometry optimizations in the zero order regular approximation for relativistic effects","volume":"110","year":"1999","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c37","doi-asserted-by":"publisher","first-page":"6158","DOI":"10.1063\/1.478522","article-title":"Toward reliable density functional methods without adjustable parameters: The PBE0 model","volume":"110","year":"1999","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c38","doi-asserted-by":"publisher","first-page":"5029","DOI":"10.1063\/1.478401","article-title":"Assessment of the Perdew\u2013Burke\u2013Ernzerhof exchange-correlation functional","volume":"110","year":"1999","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c39","doi-asserted-by":"publisher","first-page":"7211","DOI":"10.1021\/ja00544a007","article-title":"Natural hybrid orbitals","volume":"102","year":"1980","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2025073106123928800_c40","doi-asserted-by":"publisher","first-page":"4066","DOI":"10.1063\/1.445134","article-title":"Natural bond orbital analysis of near-Hartree\u2013Fock water dimer","volume":"78","year":"1983","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c41","doi-asserted-by":"publisher","first-page":"735","DOI":"10.1063\/1.449486","article-title":"Natural population analysis","volume":"83","year":"1985","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c42","doi-asserted-by":"publisher","first-page":"1736","DOI":"10.1063\/1.449360","article-title":"Natural localized molecular orbitals","volume":"83","year":"1985","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c43","volume-title":"Extension of Lewis Structure Concepts to Open-Shell and Excited-State Molecular Species","year":"1987"},{"key":"2025073106123928800_c44","doi-asserted-by":"publisher","first-page":"899","DOI":"10.1021\/cr00088a005","article-title":"Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint","volume":"88","year":"1988","journal-title":"Chem. Rev."},{"key":"2025073106123928800_c45","doi-asserted-by":"publisher","first-page":"41","DOI":"10.1016\/0166-1280(88)80248-3","article-title":"Analysis of the geometry of the hydroxymethyl radical by the \u2018different hybrids for different spins\u2019 natural bond orbital procedure","volume":"169","year":"1988","journal-title":"J.\u00a0Mol. Struct.: THEOCHEM"},{"key":"2025073106123928800_c46","doi-asserted-by":"publisher","first-page":"1429","DOI":"10.1002\/jcc.23266","article-title":"NBO 6.0: Natural bond orbital analysis program","volume":"34","year":"2013","journal-title":"J.\u00a0Comput. Chem."},{"key":"2025073106123928800_c47","volume-title":"ADF 2023, SCM, Theoretical Chemistry","year":"2023"},{"key":"2025073106123928800_c48","doi-asserted-by":"publisher","first-page":"11659","DOI":"10.1021\/acs.jpca.5b08781","article-title":"Au\u2013S bonding revealed from the Characterization of diatomic gold sulfide, AuS","volume":"119","year":"2015","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025073106123928800_c49","doi-asserted-by":"publisher","first-page":"184301","DOI":"10.1063\/5.0234144","article-title":"Revisiting the global minimum of Au10 clusters","volume":"161","year":"2024","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025073106123928800_c50","doi-asserted-by":"publisher","first-page":"7496","DOI":"10.1021\/acs.jpca.6b06176","article-title":"Spin\u2013orbit effect on the molecular properties of TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4): A density functional theory and ab\u00a0initio study","volume":"120","year":"2016","journal-title":"J.\u00a0Phys. Chem. A"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0258887\/20619790\/044313_1_5.0258887.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0258887\/20619790\/044313_1_5.0258887.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,7,31]],"date-time":"2025-07-31T10:12:45Z","timestamp":1753956765000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/163\/4\/044313\/3356970\/Multireference-configuration-interaction-study-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,7,28]]},"references-count":50,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2025,7,28]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0258887","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2025,7,28]]},"published":{"date-parts":[[2025,7,28]]},"article-number":"044313"}}