{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,5]],"date-time":"2026-02-05T12:58:55Z","timestamp":1770296335852,"version":"3.49.0"},"reference-count":40,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2009,3,10]],"date-time":"2009-03-10T00:00:00Z","timestamp":1236643200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/3.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Algorithms"],"abstract":"<jats:p>The Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via the fields of their induced dipoles. The use of additive values for atom polarizabilities gives poor results, in some cases leading to artificial predictions of absorption bands. The molecular polarizability of methane and its derivative are computed. The agreement with experimental mean molecular polarizabilities is within 1\u20135%. A hypothesis is indispensable for a suitable representation of polarizability derivative.<\/jats:p>","DOI":"10.3390\/a2010437","type":"journal-article","created":{"date-parts":[[2009,3,10]],"date-time":"2009-03-10T15:26:00Z","timestamp":1236698760000},"page":"437-447","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives"],"prefix":"10.3390","volume":"2","author":[{"given":"Francisco","family":"Torrens","sequence":"first","affiliation":[{"name":"Institut Universitari de Ci\u00e8ncia Molecular, Universitat de Val\u00e8ncia, Edifici d\u2019Instituts de Paterna, P. O. Box 22085, E-46071 Val\u00e8ncia, Spain"}]},{"given":"Gloria","family":"Castellano","sequence":"additional","affiliation":[{"name":"Instituto Universitario de Medio Ambiente y Ciencias Marinas, Universidad Cat\u00f3lica de Valencia San Vicente M\u00e1rtir, Guillem de Castro-94, E-46003 Val\u00e8ncia, Spain"}]}],"member":"1968","published-online":{"date-parts":[[2009,3,10]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"92","DOI":"10.1080\/14786440108635618","article-title":"Molecular refractivity and atomic interaction","volume":"33","author":"Silberstein","year":"1917","journal-title":"Philos. Mag."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1080\/14786440208635631","article-title":"Dispersion and the size of molecules of hydrogen, oxygen, and nitrogen","volume":"33","author":"Silberstein","year":"1917","journal-title":"Philos. Mag."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1080\/14786440608635666","article-title":"Molecular refractivity and atomic interaction. II","volume":"33","author":"Silberstein","year":"1917","journal-title":"Philos. Mag."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"2952","DOI":"10.1021\/ja00764a010","article-title":"An atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities","volume":"94","author":"Applequist","year":"1972","journal-title":"J. Am. Chem. Soc."},{"key":"ref_5","unstructured":"Kauzmann, W. (1957). Quantum Chemistry, Academic Press."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"2930","DOI":"10.1063\/1.1726376","article-title":"Davydov splittings in anthracene","volume":"41","author":"Mahan","year":"1964","journal-title":"J. Chem. Phys."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"348","DOI":"10.1103\/RevModPhys.39.348","article-title":"Generalized susceptibility theory I. Theories of hypochromism","volume":"39","author":"Rhodes","year":"1967","journal-title":"Rev. Mod. Phys."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"5117","DOI":"10.1063\/1.1671026","article-title":"Dipole Davydov splittings in crystalline anthracene, tetracene, naphthalene, and phenanthrene","volume":"50","author":"Philpott","year":"1969","journal-title":"J. Chem. Phys."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1016\/S0263-7855(96)00082-3","article-title":"Torsional effects on the molecular polarizabilities of the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A","volume":"14","author":"Torrens","year":"1996","journal-title":"J. Mol. Graphics"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1016\/S0166-1280(97)00312-6","article-title":"Interacting induced dipoles polarization model for molecular polarizabilities. Application to benzothiazole (A)-benzobisthiazole (B) oligomers: A-B13-A","volume":"426","author":"Torrens","year":"1998","journal-title":"J. Mol. Struct. (Theochem)"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1016\/S0166-1280(98)00389-3","article-title":"Interacting induced dipoles polarization model for molecular polarizabilities. Reference molecules, amino acids and model peptides","volume":"463","author":"Torrens","year":"1999","journal-title":"J. Mol. Struct. (Theochem)"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"28","DOI":"10.3390\/40100028","article-title":"Polarization by the effect of a small torsional change in the benzothiazole (A)-benzobisthiazole (B) oligomer A-B13-A","volume":"4","author":"Torrens","year":"1999","journal-title":"Molecules"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"613","DOI":"10.1016\/S0167-9317(99)00525-0","article-title":"Molecular polarizability of Scn, Cn and endohedral Scn@Cm clusters","volume":"51-52","author":"Torrens","year":"2000","journal-title":"Microelectron. Eng."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"496","DOI":"10.3390\/60600496","article-title":"Molecular polarizability of Sc and C (fullerene and graphite) clusters","volume":"6","author":"Torrens","year":"2001","journal-title":"Molecules"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1016\/S1386-9477(01)00230-2","article-title":"Molecular polarizability of semionductor clusters and nanostructures","volume":"13","author":"Torrens","year":"2002","journal-title":"Physica E"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1002\/poc.545","article-title":"Molecular polarizability of fullerenes and endohedral metallofullerenes","volume":"15","author":"Torrens","year":"2002","journal-title":"J. Phys. Org. Chem."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"313","DOI":"10.1166\/jnn.2003.192","article-title":"Effect of elliptical deformation on molecular polarizabilities of model carbon nanotubes from atomic increments","volume":"3","author":"Torrens","year":"2003","journal-title":"J. Nanosci. Nanotechnol."},{"key":"ref_18","first-page":"439","article-title":"Molecular polarizability of Si\/Ge\/GaAs semiconductor clusters","volume":"4","author":"Torrens","year":"2004","journal-title":"J. Comput. Method. Sci. Eng."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"763","DOI":"10.1016\/j.future.2003.11.017","article-title":"Effect of size and deformation on polarizabilities of carbon nanotubes from atomic increments","volume":"20","author":"Torrens","year":"2004","journal-title":"Future Gener. Comput. Syst."},{"key":"ref_20","doi-asserted-by":"crossref","unstructured":"Vogel, A.I. (1948). Physical properties and chemical constitution. XXIII. Miscellaneous compounds. Investigation of the so-called co-ordinate or dative link in esters of oxy acids and in nitro paraffins by molecular refractivity determinations. Atomic, structural, and group parachors and refractivities. J. Chem. Soc., 1833\u20131855.","DOI":"10.1039\/jr9480001833"},{"key":"ref_21","first-page":"243","article-title":"Intermolecular interactions: Reproduction of the results of ab initio supermolecule computations by an additive procedure","volume":"13","author":"Gresh","year":"1979","journal-title":"Int. J. Quantum Chem., Symp."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1063\/1.42677","article-title":"A model conformational flip-flop molecular switch","volume":"262","author":"Joachim","year":"1992","journal-title":"AIP Conf. Proc."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"7966","DOI":"10.1021\/j100199a027","article-title":"Computation of accurate electronic molecular polarizabilities","volume":"96","author":"Voisin","year":"1992","journal-title":"J. Phys. Chem."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1016\/0166-1280(93)87149-8","article-title":"Determination of distributed polarizabilities to be used for peptide modeling","volume":"286","author":"Voisin","year":"1993","journal-title":"J. Mol. Struct. (Theochem)"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"5312","DOI":"10.1063\/1.439022","article-title":"Calculation of molecular polarizabilities using an anisotropic atom point dipole interaction model which includes the effect of electron repulsion","volume":"72","author":"Birge","year":"1980","journal-title":"J. Chem. Phys."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"341","DOI":"10.1016\/0301-0104(81)85176-2","article-title":"Molecular polarizabilities calculated with a modified dipole interaction","volume":"59","author":"Thole","year":"1981","journal-title":"Chem. Phys."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"8533","DOI":"10.1021\/ja00179a044","article-title":"Additivity methods in molecular polarizability","volume":"112","author":"Miller","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"8543","DOI":"10.1021\/ja00179a045","article-title":"Calculation of the molecular polarizability tensor","volume":"112","author":"Miller","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1021\/ar50111a002","article-title":"An atom dipole interaction model for molecular optical properties","volume":"10","author":"Applequist","year":"1977","journal-title":"Acc. Chem. Res."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"8127","DOI":"10.1021\/ja00467a001","article-title":"Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms","volume":"99","author":"Allinger","year":"1977","journal-title":"J. Am. Chem. Soc."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"5461","DOI":"10.1021\/ja00458a038","article-title":"Computer simulation of phosphorane structures","volume":"99","author":"Deiters","year":"1977","journal-title":"J. Am. Chem. Soc."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1883","DOI":"10.1021\/j100234a011","article-title":"Energy parameters in polypeptides. 9. Updating of geometric parameters, nonbonded interactions, and hydrogen bond interactions for the naturally occurring amino acids","volume":"87","author":"Pottle","year":"1983","journal-title":"J. Phys. Chem."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"5209","DOI":"10.1016\/S0040-4020(01)90129-2","article-title":"Conformational aspects of some asymmetric Diels-Alder reactions","volume":"48","author":"Torrens","year":"1992","journal-title":"Tetrahedron"},{"key":"ref_34","first-page":"197","article-title":"Interacting induced dipoles polarization in a force field for dipeptide models (glycine derivative)","volume":"90","author":"Torrens","year":"1994","journal-title":"An. F\u00eds."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"1091","DOI":"10.1016\/S0277-5387(03)00095-0","article-title":"Nature of FeIII\u2013O2, FeII\u2013CO and FeIII\u2013CN complexes of hemoprotein models","volume":"22","author":"Torrens","year":"2003","journal-title":"Polyhedron"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"963","DOI":"10.1002\/qua.20137","article-title":"Nature of O2, CO, and CN binding to hemoprotein models","volume":"99","author":"Torrens","year":"2004","journal-title":"Int. J. Quantum Chem."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1023\/B:JIPH.0000031111.00613.4c","article-title":"An improved force field for O2, CO and CN binding to metalloporphyrins","volume":"49","author":"Torrens","year":"2004","journal-title":"J. Inclusion Phenom. Mol. Recognit. Chem."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"632","DOI":"10.3390\/90800632","article-title":"A comparative study of O2, CO and CN binding to heme-IX protein models","volume":"9","author":"Torrens","year":"2004","journal-title":"Molecules"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"391","DOI":"10.1080\/08927020008022384","article-title":"Polarization force fields for peptides implemented in ECEPP2 and MM2","volume":"24","author":"Torrens","year":"2000","journal-title":"Mol. Simul."},{"key":"ref_40","first-page":"27","article-title":"Peptide potential energy surfaces and protein folding","volume":"94","author":"Torrens","year":"2006","journal-title":"J. Argent. Chem. Soc."}],"container-title":["Algorithms"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1999-4893\/2\/1\/437\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T22:10:00Z","timestamp":1760220600000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1999-4893\/2\/1\/437"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,3,10]]},"references-count":40,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2009,3]]}},"alternative-id":["a2010437"],"URL":"https:\/\/doi.org\/10.3390\/a2010437","relation":{},"ISSN":["1999-4893"],"issn-type":[{"value":"1999-4893","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,3,10]]}}}