7 lines
8.3 KiB
JSON
7 lines
8.3 KiB
JSON
{"id":"acs-download-1","page":{"images":[],"lines":[{"text":"Harmonic bond parameters for small organic molecules from a two-step fit"},{"text":"R. Hale and M. Osei"},{"text":"We fit harmonic bond constants for twelve bonds in two steps, first to a scan and then to vibrational frequencies."},{"text":"The two parameter sets agree to within 2% for every bond."},{"text":"Introduction"},{"text":"Harmonic bond terms remain the most common description of covalent stretching in classical force fields.1"},{"text":"The bond energy is given by $$E_{\\mathrm{bond}} = \\frac{1}{2} K_r (r - r_{\\mathrm{eq}})^2$$ where $K_r$ is the bond force constant and $r_\\mathrm{eq}$ the equilibrium bond length."},{"text":"Water, H$_2$O, served as the first test case, with a bending band near 1595 cm⁻¹.2"},{"text":"Values below 10−3 kcal mol⁻¹ were treated as zero."},{"text":"Table 1 lists the fitted constants for both parameter sets."},{"text":"CT–HC"},{"text":"340.0"},{"text":"1.090"},{"text":"338.7"},{"text":"1.0900"},{"text":"OW–HW"},{"text":"553.0"},{"text":"0.9572"},{"text":"548.1"},{"text":"0.9570"},{"box":[8,200,20,600],"text":"Downloaded via UNIVERSITY OF EXAMPLE on October 11, 2026 at 15:02:11 (UTC)."},{"box":[580,200,592,600],"text":"See https://pubs.acs.org/sharingguidelines for options on how to legitimately share published articles."}],"size":[612,792]},"page_fp":"6272e6f3f4c1372f81ebcd20b813b836c62a1d683151cf135fc13900136213af","removed":["downloaded-via","sharing-guidelines"],"rules":"scienting-stamps-1","text":"Harmonicbondparametersforsmallorganicmoleculesfromatwo-stepfitR.HaleandM.OseiWefitharmonicbondconstantsfortwelvebondsintwosteps,firsttoascanandthentovibrationalfrequencies.Thetwoparametersetsagreetowithin2%foreverybond.IntroductionHarmonicbondtermsremainthemostcommondescriptionofcovalentstretchinginclassicalforcefields.1Thebondenergyisgivenby$$E_{\\mathrm{bond}}=\\frac{1}{2}K_r(r-r_{\\mathrm{eq}})^2$$where$K_r$isthebondforceconstantand$r_\\mathrm{eq}$theequilibriumbondlength.Water,H$_2$O,servedasthefirsttestcase,withabendingbandnear1595cm^{−1}.2Valuesbelow10−3kcalmol^{−1}weretreatedaszero.Table1liststhefittedconstantsforbothparametersets.CT–HC340.01.090338.71.0900OW–HW553.00.9572548.10.9570"}
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{"id":"acs-download-2","page":{"images":[],"lines":[{"text":"Harmonic bond parameters for small organic molecules from a two-step fit"},{"text":"R. Hale and M. Osei"},{"text":"We fit harmonic bond constants for twelve bonds in two steps, first to a scan and then to vibrational frequencies."},{"text":"The two parameter sets agree to within 2% for every bond."},{"text":"Introduction"},{"text":"Harmonic bond terms remain the most common description of covalent stretching in classical force fields.1"},{"text":"The bond energy is given by $$E_{\\mathrm{bond}} = \\frac{1}{2} K_r (r - r_{\\mathrm{eq}})^2$$ where $K_r$ is the bond force constant and $r_\\mathrm{eq}$ the equilibrium bond length."},{"text":"Water, H$_2$O, served as the first test case, with a bending band near 1595 cm⁻¹.2"},{"text":"Values below 10−3 kcal mol⁻¹ were treated as zero."},{"text":"Table 1 lists the fitted constants for both parameter sets."},{"text":"CT–HC"},{"text":"340.0"},{"text":"1.090"},{"text":"338.7"},{"text":"1.0900"},{"text":"OW–HW"},{"text":"553.0"},{"text":"0.9572"},{"text":"548.1"},{"text":"0.9570"},{"box":[8,210,20,590],"text":"Downloaded via EXAMPLE PHARMA INC on March 2, 2027 at 09:14:55 (UTC)."},{"box":[580,200,592,600],"text":"See https://pubs.acs.org/sharingguidelines for options on how to legitimately share published articles."}],"size":[612,792]},"page_fp":"6272e6f3f4c1372f81ebcd20b813b836c62a1d683151cf135fc13900136213af","removed":["downloaded-via","sharing-guidelines"],"rules":"scienting-stamps-1","text":"Harmonicbondparametersforsmallorganicmoleculesfromatwo-stepfitR.HaleandM.OseiWefitharmonicbondconstantsfortwelvebondsintwosteps,firsttoascanandthentovibrationalfrequencies.Thetwoparametersetsagreetowithin2%foreverybond.IntroductionHarmonicbondtermsremainthemostcommondescriptionofcovalentstretchinginclassicalforcefields.1Thebondenergyisgivenby$$E_{\\mathrm{bond}}=\\frac{1}{2}K_r(r-r_{\\mathrm{eq}})^2$$where$K_r$isthebondforceconstantand$r_\\mathrm{eq}$theequilibriumbondlength.Water,H$_2$O,servedasthefirsttestcase,withabendingbandnear1595cm^{−1}.2Valuesbelow10−3kcalmol^{−1}weretreatedaszero.Table1liststhefittedconstantsforbothparametersets.CT–HC340.01.090338.71.0900OW–HW553.00.9572548.10.9570"}
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{"id":"acs-changed-text","page":{"images":[],"lines":[{"text":"Harmonic bond parameters for small organic molecules from a two-step fit"},{"text":"R. Hale and M. Osei"},{"text":"We fit harmonic bond constants for twelve bonds in two steps, first to a scan and then to vibrational frequencies."},{"text":"The two parameter sets agree to within 2% for every bond."},{"text":"Introduction"},{"text":"Harmonic bond terms remain the most common description of covalent stretching in classical force fields.1"},{"text":"The bond energy is given by $$E_{\\mathrm{bond}} = \\frac{1}{2} K_r (r - r_{\\mathrm{eq}})^2$$ where $K_r$ is the bond force constant and $r_\\mathrm{eq}$ the equilibrium bond length."},{"text":"Water, H$_2$O, served as the first test case, with a bending band near 1594 cm⁻¹.2"},{"text":"Values below 10−3 kcal mol⁻¹ were treated as zero."},{"text":"Table 1 lists the fitted constants for both parameter sets."},{"text":"CT–HC"},{"text":"340.0"},{"text":"1.090"},{"text":"338.7"},{"text":"1.0900"},{"text":"OW–HW"},{"text":"553.0"},{"text":"0.9572"},{"text":"548.1"},{"text":"0.9570"},{"box":[8,200,20,600],"text":"Downloaded via UNIVERSITY OF EXAMPLE on October 11, 2026 at 15:02:11 (UTC)."},{"box":[580,200,592,600],"text":"See https://pubs.acs.org/sharingguidelines for options on how to legitimately share published articles."}],"size":[612,792]},"page_fp":"b545d28562fc1747d37b2418f4bb546581d1541218a377ff49864672d0f69d6e","removed":["downloaded-via","sharing-guidelines"],"rules":"scienting-stamps-1","text":"Harmonicbondparametersforsmallorganicmoleculesfromatwo-stepfitR.HaleandM.OseiWefitharmonicbondconstantsfortwelvebondsintwosteps,firsttoascanandthentovibrationalfrequencies.Thetwoparametersetsagreetowithin2%foreverybond.IntroductionHarmonicbondtermsremainthemostcommondescriptionofcovalentstretchinginclassicalforcefields.1Thebondenergyisgivenby$$E_{\\mathrm{bond}}=\\frac{1}{2}K_r(r-r_{\\mathrm{eq}})^2$$where$K_r$isthebondforceconstantand$r_\\mathrm{eq}$theequilibriumbondlength.Water,H$_2$O,servedasthefirsttestcase,withabendingbandnear1594cm^{−1}.2Valuesbelow10−3kcalmol^{−1}weretreatedaszero.Table1liststhefittedconstantsforbothparametersets.CT–HC340.01.090338.71.0900OW–HW553.00.9572548.10.9570"}
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{"id":"wiley-download-1","page":{"images":["fc7fa8eee212bc9675823f9a9ae3c99da47b2f81b71db96eb6c870c4b2ddeece"],"lines":[{"text":"Results"},{"text":"The fitted slope is 0.42 ± 0.03 per kelvin."},{"box":[580,100,592,740],"text":"Downloaded from https://onlinelibrary.wiley.com/doi/10.5555/example.wiley by Example University, Wiley Online Library on [11/10/2026]. See the Terms and Conditions (https://onlinelibrary.wiley.com/terms-and-conditions) on Wiley Online Library for rules of use."}],"size":[595.276,841.89]},"page_fp":"790d28cc2c1c24a1d3cae91490c15531ddeb0fc9a891cc68ea3b5118ad92e80a","removed":["downloaded-from-on"],"rules":"scienting-stamps-1","text":"ResultsThefittedslopeis0.42±0.03perkelvin."}
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{"id":"wiley-download-2","page":{"images":["fc7fa8eee212bc9675823f9a9ae3c99da47b2f81b71db96eb6c870c4b2ddeece"],"lines":[{"text":"Results"},{"text":"The fitted slope is 0.42 ± 0.03 per kelvin."},{"box":[580,100,592,740],"text":"Downloaded from https://onlinelibrary.wiley.com/doi/10.5555/example.wiley by Example Pharma Inc, Wiley Online Library on [02/03/2027]."},{"box":[580,60,592,99],"text":"See the Terms and Conditions (https://onlinelibrary.wiley.com/terms-and-conditions) on Wiley Online Library for rules of use."}],"size":[595.276,841.89]},"page_fp":"790d28cc2c1c24a1d3cae91490c15531ddeb0fc9a891cc68ea3b5118ad92e80a","removed":["downloaded-from-on","terms-and-conditions"],"rules":"scienting-stamps-1","text":"ResultsThefittedslopeis0.42±0.03perkelvin."}
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{"id":"scanned","page":{"images":["e7fe0677b342d86116a06d5d0865aef635be3fb52817be909d3c82258e31c8f1"],"lines":[],"size":[612.4,791.6]},"page_fp":"af1fbff58cac18341b82a5c0e3d48bb22663ef01ba183dbfc55a019d0a6e17b9","removed":[],"rules":"scienting-stamps-1","text":""}
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