{"id":12,"date":"2022-11-23T09:09:13","date_gmt":"2022-11-23T09:09:13","guid":{"rendered":"https:\/\/comp-chem-lab.de\/?page_id=12"},"modified":"2024-08-30T11:49:37","modified_gmt":"2024-08-30T11:49:37","slug":"2atoms","status":"publish","type":"page","link":"https:\/\/comp-chem-lab.de\/en\/2atoms\/","title":{"rendered":"Interaction of atoms"},"content":{"rendered":"<div data-elementor-type=\"wp-page\" data-elementor-id=\"12\" class=\"elementor elementor-12\" data-elementor-post-type=\"page\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-46ae775 elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"46ae775\" data-element_type=\"section\" data-e-type=\"section\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-15068a1\" data-id=\"15068a1\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-66df51c elementor-widget elementor-widget-heading\" data-id=\"66df51c\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"heading.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<h1 class=\"elementor-heading-title elementor-size-default\">Interaction of atoms<\/h1>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-8c9be38 elementor-widget__width-initial elementor-fixed e-transform elementor-widget elementor-widget-html\" data-id=\"8c9be38\" data-element_type=\"widget\" data-e-type=\"widget\" id=\"hint\" data-settings=\"{&quot;_position&quot;:&quot;fixed&quot;,&quot;_transform_translateX_effect_hover&quot;:{&quot;unit&quot;:&quot;px&quot;,&quot;size&quot;:7,&quot;sizes&quot;:[]},&quot;_transform_translateY_effect_hover&quot;:{&quot;unit&quot;:&quot;px&quot;,&quot;size&quot;:7,&quot;sizes&quot;:[]},&quot;_transform_translateX_effect_hover_tablet&quot;:{&quot;unit&quot;:&quot;px&quot;,&quot;size&quot;:&quot;&quot;,&quot;sizes&quot;:[]},&quot;_transform_translateX_effect_hover_mobile&quot;:{&quot;unit&quot;:&quot;px&quot;,&quot;size&quot;:&quot;&quot;,&quot;sizes&quot;:[]},&quot;_transform_translateY_effect_hover_tablet&quot;:{&quot;unit&quot;:&quot;px&quot;,&quot;size&quot;:&quot;&quot;,&quot;sizes&quot;:[]},&quot;_transform_translateY_effect_hover_mobile&quot;:{&quot;unit&quot;:&quot;px&quot;,&quot;size&quot;:&quot;&quot;,&quot;sizes&quot;:[]}}\" data-widget_type=\"html.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div >\r\n<span class=\"hint-trigger\" id=\"hintTrigger\">?<\/span>\r\n\r\n<div class=\"popup-container\" style=\"display: none; \" id=\"hintContainer\">\r\n  <div class=\"popup-hint-content\">\r\n    <div class=\"html-block\" id=\"hint-content\">Need help? You can get hints by clicking on the blue question mark.<\/div>    \r\n  <\/div>\r\n  <\/div>\r\n<\/div>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-d458810 elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"d458810\" data-element_type=\"section\" data-e-type=\"section\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-50 elementor-top-column elementor-element elementor-element-60471df\" data-id=\"60471df\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-bce7ab0 elementor-widget elementor-widget-text-editor\" data-id=\"bce7ab0\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Try to picture two atoms. What happens when the distance between these atoms decreases? Is there a preferred distance? And are there differences between elements?<\/p><p>With the help of computer chemical calculations, you can explore this yourself! That's how easy it is:<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-49239c3 elementor-icon-list--layout-traditional elementor-list-item-link-full_width elementor-widget elementor-widget-icon-list\" data-id=\"49239c3\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"icon-list.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<ul class=\"elementor-icon-list-items\">\n\t\t\t\t\t\t\t<li class=\"elementor-icon-list-item\">\n\t\t\t\t\t\t\t\t\t\t\t<a href=\"#Jmol-div\">\n\n\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-icon\">\n\t\t\t\t\t\t\t<i aria-hidden=\"true\" class=\"fas fa-check\"><\/i>\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-text\">Choose two elements<\/span>\n\t\t\t\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t<\/li>\n\t\t\t\t\t\t\t\t<li class=\"elementor-icon-list-item\">\n\t\t\t\t\t\t\t\t\t\t\t<a href=\"#JSMol\">\n\n\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-icon\">\n\t\t\t\t\t\t\t<i aria-hidden=\"true\" class=\"fas fa-check\"><\/i>\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-text\">Move the atoms<\/span>\n\t\t\t\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t<\/li>\n\t\t\t\t\t\t\t\t<li class=\"elementor-icon-list-item\">\n\t\t\t\t\t\t\t\t\t\t\t<a href=\"#Calculate\">\n\n\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-icon\">\n\t\t\t\t\t\t\t<i aria-hidden=\"true\" class=\"fas fa-check\"><\/i>\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-text\">Click \"Calculate energies\"<\/span>\n\t\t\t\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t<\/li>\n\t\t\t\t\t\t\t\t<li class=\"elementor-icon-list-item\">\n\t\t\t\t\t\t\t\t\t\t\t<a href=\"#analysis-div\">\n\n\t\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-icon\">\n\t\t\t\t\t\t\t<i aria-hidden=\"true\" class=\"fas fa-check\"><\/i>\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-text\">Use the table and the graph to evaluate the data<\/span>\n\t\t\t\t\t\t\t\t\t\t\t<\/a>\n\t\t\t\t\t\t\t\t\t<\/li>\n\t\t\t\t\t\t<\/ul>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t<div class=\"elementor-column elementor-col-50 elementor-top-column elementor-element elementor-element-30ad541\" data-id=\"30ad541\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-437234f elementor-widget elementor-widget-text-editor\" data-id=\"437234f\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\tOn this page you can investigate the interaction of any two (non-metal) elements.\nDo you need more help? Then investigate the <a href=\"https:\/\/comp-chem-lab.de\/en\/h2cl2\/?Cl2\" target=\"_blank\" rel=\"noopener\">interaction of two chlorine atoms on this webpage.<\/a>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-51f15c0 elementor-widget__width-initial buttonTutorial elementor-widget elementor-widget-button\" data-id=\"51f15c0\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"button.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<div class=\"elementor-button-wrapper\">\n\t\t\t\t\t<a class=\"elementor-button elementor-button-link elementor-size-sm\" href=\"#elementor-action%3Aaction%3Dpopup%3Aopen%26settings%3DeyJpZCI6IjE2NDkiLCJ0b2dnbGUiOmZhbHNlfQ%3D%3D\">\n\t\t\t\t\t\t<span class=\"elementor-button-content-wrapper\">\n\t\t\t\t\t\t\t\t\t<span class=\"elementor-button-text\">tutorial<\/span>\n\t\t\t\t\t<\/span>\n\t\t\t\t\t<\/a>\n\t\t\t\t<\/div>\n\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-50fbe0e elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"50fbe0e\" data-element_type=\"section\" data-e-type=\"section\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-50 elementor-top-column elementor-element elementor-element-f94ee0a\" data-id=\"f94ee0a\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-234bc62 html-block  elementor-widget elementor-widget-html\" data-id=\"234bc62\" data-element_type=\"widget\" data-e-type=\"widget\" id=\"Jmol-div\" data-widget_type=\"html.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t          <span class=\"help-text-trigger\" id=\"helpLinear\" >?<\/span>\n<div class=\"popup-container\" style=\"display: none; \">\n  <div class=\"popup-content\" id=\"helpLinearContent\">\n    Here you can choose the atoms, whose interaction you want to investigate. You can choose two atoms of the same kind or two different elements.\n  <\/div>\n  <\/div>\n\n<div id=\"divStructure\">\n    <form action=\"#\" data-trp-original-action=\"#\">\n        <p>\t<label>element 1\n\t\t<select onchange=\"doFunction()\" id=\"element1\">\n\t\t<\/select>\n\t<\/label> &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;\n\t<label>element 2\n\t\t<select onchange=\"doFunction()\" id=\"element2\">\n\t\t<\/select>\n\t<\/label>\n    <\/p>\n    <input type=\"hidden\" name=\"trp-form-language\" value=\"en\"\/><\/form>\n<\/div> \n\n<div id=\"JSradio\"><\/div>\n<div id=\"JSMol\" class=\"html-block-section\"><\/div>\n <span class=\"help-text-trigger\" id=\"helpButtons\" >?<\/span>\n<div class=\"popup-container\" style=\"display: none; \">\n  <div class=\"popup-content\" id=\"helpButtonsContent\">\n    \"Calculate energy\" is the key function of this webpage. Clicking on this button, you start the quantum chemical calculation for the structure that you have chosen above.<br>If you click on \"reset structure\" you get back to the initial state, in case you don't see any atoms anymore. Clicking on \"Enter distances\" allows you to put in different values for the distance between the atoms.\n  <\/div>\n  <\/div>\n<div id=\"calculate-reset\" class=\"html-block-section\">\n    <input id=\"Calculate\" type=\"button\" value=\"Calculate energy\" onclick=\"doFunction();\"\/>\n    <input id=\"Reset\" type=\"button\" value=\"Reset structure\" onclick=\"doFunction();\"\/>\n    <input id=\"ManDist\" type=\"button\" value=\"Enter distances\" onclick=\"doFunction();\"\/> \n    <input id=\"Results\" type=\"button\" value=\"Load results\" onclick=\"doFunction();\"\/>\n    <br>    \n    <label id=\"Animationen\"> <input id=\"Animation\" type=\"checkbox\" onclick=\"doFunction();\"\/> Animate results <\/label>\n    <label id=\"Zufallsrechnung\"> <input id=\"Zufall\" type=\"checkbox\" onclick=\"doFunction();\" \/> automatic calculations <\/label>\n   <\/div>\n   <span class=\"help-text-trigger\" id=\"helpAnimation\" >?<\/span>\n<div class=\"popup-container\" style=\"display: none; \">\n  <div class=\"popup-content\" id=\"helpAnimationContent\">\n    Here your results get animated. Looking at the structure and the graph both at the same time, it should make it easier to understand the reaction. However, this only makes sense, if you have already calculated some energy values... Auto-Calculation is deactivated initially - later you can use it to modify the distance automatically without having to choose it one at a time manually.\n  <\/div>\n  <\/div>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-356aafc html-block elementor-widget elementor-widget-html\" data-id=\"356aafc\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"html.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"html-block-section table-energy\">\n<table> \n    <tr> \n        <td>Energy: <\/td>  \n        <td id=\"result\"><b><span id=\"energy\"><\/span><\/b><span class=\"spinner\"><\/span><\/td>\n    <\/tr>\n<\/table>\n<\/div>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t<div class=\"elementor-column elementor-col-50 elementor-top-column elementor-element elementor-element-a584871\" data-id=\"a584871\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-c222c05 html-block html-block-right elementor-widget elementor-widget-html\" data-id=\"c222c05\" data-element_type=\"widget\" data-e-type=\"widget\" id=\"analysis-div\" data-widget_type=\"html.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div>\n    <label class=\"checkbox-container\">Show table of results\n        <input type=\"checkbox\" id=\"check_table\">\n        <span class=\"checkmark\"><\/span>\n    <\/label>\n        <span class=\"help-text-trigger\" id=\"helpTable\">?<\/span>\n<div class=\"popup-container\" style=\"display: none; \">\n  <div class=\"popup-content\" id=\"helpTableContent\">\n    In the table below you can see all the values that have already been calculated. Click at the top of the column to organize the table (e.g. from highest to lowest energy or distance)<br>Go back to the <a href=\"#link-popup-tutorial\"> tutorial <\/a> in case you need assistance with its handling.\n  <\/div>\n<\/div>\n<\/div>\n<div id=\"divtable\" class=\"html-block-section\"  style=\"width:auto;height:300px;\">\n    <table id=\"datatable\" class=\"display\"><\/table>\n<\/div>\n<div class=\"html-block-section\">\n    <label class=\"checkbox-container\">Show graph <span id=\"2d_info\"><\/span>\n        <input type=\"checkbox\" id=\"check_scatter\" onchange=\"get_scatter(this)\"> \n        <span class=\"checkmark\"><\/span>\n    <\/label>\n     <span class=\"help-text-trigger\" id=\"help2d\">?<\/span>\n<div class=\"popup-container\" style=\"display: none; \">\n  <div class=\"popup-content\" id=\"help2dContent\">\n       The graph displays the energy depending on the chosen distance between the atoms. Click on the points in the graph to be shown the corresponding structure. You can also zoom into the graph. Click on the home button on the top right corner to get back to the default view. If any further assistance is required, please go back to watching the <a href=\"#link-popup-tutorial\"> Tutorial. <\/a>\n  <\/div>\n<\/div>\n<\/div>\n<div id=\"scatter\" class=\"html-block-section\" style=\"width:auto;height:400px;\"><\/div>\n<div id=\"div_3Dscatter\" class=\"html-block-section\">\n    <label class=\"checkbox-container\">Show 3D-graph\n        <input type=\"checkbox\" id=\"check_3Dscatter\" onchange=\"get_3Dscatter(this)\">\n        <span class=\"checkmark\"><\/span>\n    <\/label>\n<\/div>\n<div id=\"3Dscatter\" class=\"html-block-section\" style=\"width:auto;height:500px;\"><\/div>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-b5aaecb elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"b5aaecb\" data-element_type=\"section\" data-e-type=\"section\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-13cefe5\" data-id=\"13cefe5\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-51cffde html-block elementor-widget elementor-widget-html\" data-id=\"51cffde\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"html.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div id=\"outfile\">\n...\n<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-87e5358 elementor-widget elementor-widget-text-editor\" data-id=\"87e5358\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Quantum chemistry program package ORCA: Neese, <em>WIREs Comput. Mol. Sci.<\/em> <strong>2022<\/strong>, <em>12<\/em>. Commercial use is not prohibited. <span id=\"helpOrca\" class=\"help-text-trigger\">?<\/span><\/p><div class=\"popup-container\" style=\"display: none;\"><div id=\"helpOrcaContent\" class=\"popup-content\">In the box above you can see the output-file of the quantum chemical calculation. There a lot of important information about the procedure of the calculation are presented - in case you want to know more about it, please go to the <a href=\"\/en\/comp-chem-lab.de\/faq\/\" target=\"_blank\" rel=\"noopener\"> FAQs. <\/a><\/div><\/div>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<\/div>","protected":false},"excerpt":{"rendered":"<p>Wechselwirkungen von Atomen ? Brauchst du Hilfe f\u00fcr die Aufgaben? Dann bekommst du hier Tipps! Stelle dir zwei Atome vor. Was passiert eigentlich, wenn diese Atome sich ann\u00e4hern? Gibt es einen bestimmten Abstand, in dem sie vorliegen? Und gibt es Unterschiede zwischen den Elementen? Mit computerchemischen Rechnungen kannst du das selbst erforschen! So einfach funktioniert [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"inline_featured_image":false,"footnotes":""},"class_list":["post-12","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/pages\/12","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/comments?post=12"}],"version-history":[{"count":606,"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/pages\/12\/revisions"}],"predecessor-version":[{"id":2375,"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/pages\/12\/revisions\/2375"}],"wp:attachment":[{"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/media?parent=12"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}