{"id":69574,"date":"2016-03-19T08:16:03","date_gmt":"2016-03-19T00:16:03","guid":{"rendered":"http:\/\/highscope.ch.ntu.edu.tw\/wordpress\/?p=69574"},"modified":"2021-10-06T16:09:36","modified_gmt":"2021-10-06T08:09:36","slug":"%e6%b0%a7%e6%b0%a3%e4%b9%8b%e5%88%86%e5%ad%90%e8%bb%8c%e5%9f%9f%e5%8f%8a%e4%b8%89%e9%87%8d%e6%85%8b%e7%9a%84%e7%89%b9%e6%80%a7%ef%bc%88%e4%b8%ad%ef%bc%89","status":"publish","type":"post","link":"http:\/\/localhost\/%e6%b0%a7%e6%b0%a3%e4%b9%8b%e5%88%86%e5%ad%90%e8%bb%8c%e5%9f%9f%e5%8f%8a%e4%b8%89%e9%87%8d%e6%85%8b%e7%9a%84%e7%89%b9%e6%80%a7%ef%bc%88%e4%b8%ad%ef%bc%89\/","title":{"rendered":"\u6c27\u6c23\u4e4b\u5206\u5b50\u8ecc\u57df\u53ca\u4e09\u91cd\u614b\u7684\u7279\u6027\uff08\u4e2d\uff09"},"content":{"rendered":"

\u6c27\u6c23\u4e4b\u5206\u5b50\u8ecc\u57df\u53ca\u4e09\u91cd\u614b\u7684\u7279\u6027\uff08\u4e2d\uff09The properties of oxygen\u2019s molecular orbitals and triplet state (II)<\/strong><\/span>
\n\u570b\u7acb\u81fa\u7063\u5e2b\u7bc4\u5927\u5b78\u5316\u5b78\u7cfb\u517c\u4efb\u6559\u6388 \u90b1\u667a\u5b8f\u6559\u6388<\/strong><\/span><\/p>\n

\u9023\u7d50\uff1a\u00a0\u6c27\u6c23\u4e4b\u5206\u5b50\u8ecc\u57df\u53ca\u4e09\u91cd\u614b\u7684\u7279\u6027\uff08\u4e0a\uff09<\/a><\/p>\n

\u9996\u5148\u5206\u5b50\u8ecc\u57df\u5fc5\u9808\u7d93\u7531\u89e3\u859b\u4e01\u683c\u65b9\u7a0b\u5f0f(Schr\u00f6dinger equation)\u800c\u5f97\u5230\uff0c\u96d6\u7136\u4e09\u9ad4(three bodys)\u4ee5\u4e0a\u7684\u859b\u4e01\u683c\u65b9\u7a0b\u5f0f\u4e26\u6ca1\u6709\u7cbe\u78ba\u89e3\uff0c\u4f46\u662f\u5728\u7406\u8ad6\u8a08\u7b97\u65b9\u9762\uff0c\u53ef\u4ee5\u5229\u7528\u8a31\u591a\u5408\u7406\u7684\u7c21\u5316\u5f97\u5230\u4e0d\u932f\u7684\u7d50\u679c\uff0c\u5176\u4e2d\u6709\u4e00\u7a2e\u7a31\u70ba\u7dda\u6027\u7d44\u5408\u539f\u5b50\u8ecc\u57df(LCAO)\u7684\u65b9\u6cd5\u7d93\u5e38\u88ab\u63d0\u53ca\uff0c\u5373\u5229\u7528\u9375\u7d50\u539f\u5b50\u7684\u50f9\u539f\u5b50\u8ecc\u57df\u4f86\u7d44\u5408\u5206\u5b50\u8ecc\u57df\u3002<\/p>\n

\u4f8b\u5982\u6c27\u5206\u5b50\u4e2d\u7684\u6c27\u539f\u5b50\u548c\u9375\u7d50\u6709\u95dc\u7684\u50f9\u539f\u5b50\u8ecc\u57df\u6709 $$2s$$\u3001$$2p_x$$\u3001$$2p_y$$\u3001$$2p_z$$\u00a0\u56db\u500b\uff0c\u82e5\u5c07\u9019\u56db\u500b\u6c27\u7684\u539f\u5b50\u8ecc\u57df\u548c\u53e6\u5916\u4e00\u500b\u6c27\u539f\u5b50\u7684\u56db\u500b\u8ecc\u57df\u505aLCAO\uff1a<\/p>\n

$$\\begin{multline*}\\Psi=C_{1a}\\Psi_{2s}+C_{2a}\\Psi_{2p_x}+C_{3a}\\Psi_{2p_y}+C_{4a}\\Psi_{2p_z}\\\\+C_{1b}\\Psi_{2s}+C_{2b}\\Psi_{2p_x}+C_{3b}\\Psi_{2p_y}+C_{4b}\\Psi_{2p_z}\\end{multline*}$$<\/p>\n

\u6309\u4e0a\u5f0f\u53ef\u4ee5\u89e3\u51fa $$8$$ \u7d44\u4e0d\u540c\u7684\u4fc2\u6578\uff1a$$C_{1a}$$\u3001$$C_{2a}$$ …\u3001$$C_{3b}$$\u3001$$C_{4b}$$\uff0c\u4ee3\u8868 $$8$$ \u500b\u5206\u5b50\u8ecc\u57df\uff0c$$4$$ \u500b\u9375\u7d50(bonding)\u8ecc\u57df $$4$$ \u500b\u53cd\u9375\u7d50(antibonding)\u8ecc\u57df\uff0c\u539f\u5b50\u8ecc\u57df\u524d\u7684\u4fc2\u6578\u6108\u5927\u8005\uff0c\u4ee3\u8868\u6b64\u8ecc\u57df\u5c0d\u8a72\u5206\u5b50\u8ecc\u57df\u7684\u8ca2\u737b\u6108\u5927\uff0c\u4fc2\u6578\u6108\u5c0f\u610f\u5473\u8457\u53c3\u8207\u8a72\u5206\u5b50\u8ecc\u57df\u7684\u6210\u4efd\u6108\u5c0f\uff0c\u6108\u4e0d\u91cd\u8981\u3002<\/p>\n

\u4f9d\u64da\u7cbe\u5bc6\u7684\u8a08\u7b97\u7d50\u679c\u986f\u793a\uff0c\u4e00\u500b\u80fd\u91cf\u6216\u65b9\u4f4d\u76f8\u5dee\u592a\u591a\u7684\u539f\u5b50\u8ecc\u57df\u82e5\u548c\u8a31\u591a\u80fd\u91cf\u3001\u65b9\u4f4d\u76f8\u8fd1\u7684\u539f\u5b50\u8ecc\u57df\u5f7c\u6b64\u7d44\u5408\u6642\uff0c\u5176\u6ce2\u51fd\u6578\u524d\u7684\u4fc2\u6578\u5f88\u5c0f\uff0c\u5e7e\u53ef\u5ffd\u7565\uff0c\u56e0\u6b64 LCAO \u53ef\u4ee5\u9032\u4e00\u6b65\u7c21\u5316\uff0c\u50c5\u4f7f\u7528 $$2s$$ \u548c $$2s$$\u3001$$2p_z$$\u00a0\u548c $$2p_z$$\u3001$$2p_y$$\u00a0\u548c $$2p_y$$\u3001$$2p_x$$\u00a0\u548c $$2p_x$$\u00a0\u5206\u5225\u505a LCAO\uff0c\u5404\u5b8c\u6210 $$1$$ \u500b\u9375\u7d50\u8ecc\u57df\u548c\u4e00\u500b\u53cd\u9375\u7d50\u8ecc\u57df\uff0c\u5176\u8ecc\u57df\u7684\u5f62\u72c0\u548c\u80fd\u968e\u7684\u9ad8\u4f4e\u9806\u5e8f\u8a73\u5982\u5716\u56db\u3002<\/p>\n

\u82e5\u5c07 $$2$$ \u500b\u539f\u5b50\u6838\u56fa\u5b9a\u5728 $$z$$ \u8ef8\u4e0a\uff0c\u4e26\u4f4d\u65bc\u539f\u9ede\u5169\u908a\u7684\u5c0d\u7a31\u4f4d\u7f6e\uff0c\u5247 $$2s$$ \u548c $$2s$$ \u5713\u7403\u8ecc\u57df\u7684\u6ce2\u51fd\u6578\u76f8\u52a0\u5f8c\uff0c\u5728 $$z$$ \u8ef8\u4e0a\u5f62\u6210\u985e\u4f3c\u5716\u4e2d\u6a62\u5713\u67f1\u5f62\u7684\u5f62\u72c0\uff0c\u7a31\u70ba $$2\\sigma_g$$ \u7684\u5206\u5b50\u8ecc\u57df\uff0c\u5176\u70ba\u80fd\u91cf\u6700\u4f4e\u7684\u5206\u5b50\u50f9\u8ecc\u57df\u3002\u5169\u8005\u76f8\u6e1b\u5247\u5f62\u6210\u5728\u96d9\u6838\u9593\u6709\u4e00\u500b\u7bc0\u9762\u7684\u555e\u9234\u5f62\u53cd\u9375\u7d50\u8ecc\uff1a$$2\\sigma^{*}_u$$\uff0c\u5176\u4e2d\u85cd\u8272\u90e8\u5206\u5176\u6ce2\u51fd\u6578\u70ba\u6b63\u503c\uff0c\u7d05\u8272\u90e8\u5206\u70ba\u8ca0\u503c\u3002<\/p>\n

\"69574_p4\"<\/a>

\u5716\u56db \u6c27\u5206\u5b50\u4e2d\u80fd\u91cf\u53ca\u65b9\u4f4d\u76f8\u540c\u7684\u539f\u5b50\u8ecc\u57df\u505aLCAO\u5f8c\u6240\u5f97\u7684\u5206\u5b50\u8ecc\u57df\u80fd\u968e\u793a\u610f\u5716\uff0c\u80fd\u91cf\u7531\u4e0b\u800c\u4e0a\u9010\u6f38\u5347\u9ad8\u3002(\u53c3\u8003\u8cc7\u65995)<\/p><\/div>\n

\u5206\u5b50\u8ecc\u57df\u4e2d\u7684\u4e0b\u6a19 $$g$$ \u4ee3\u8868\u5c0d\u5206\u5b50\u7684\u4e2d\u5fc3\u9ede\uff0c\u5373\u5ea7\u6a19\u539f\u9ede\u6709\u5c0d\u7a31\u95dc\u4fc2\u3002$$u$$ \u4ee3\u8868\u53cd\u5c0d\u7a31\uff0c\u4f8b\u5982\u5716\u4e2d $$2\\sigma^{*}_u$$ \u7684\u53f3\u534a\u908a\u85cd\u8272\u8ecc\u57df\u7684\u4efb\u4e00\u9ede\uff0c\u82e5\u5c0d\u7a31\u65bc\u539f\u9ede\uff0c\u4e00\u5b9a\u6703\u51fa\u73fe\u5728\u5de6\u534a\u90e8\u7684\u7d05\u8272\u90e8\u5206\uff0c\u5169\u8005\u6ce2\u51fd\u6578\u7684\u7b26\u865f\u76f8\u53cd\u70ba\u53cd\u5c0d\u7a31\uff0c\u800c\u4e0a\u6a19\u7684 $$^*$$ \u4ee3\u8868\u53cd\u9375\u7d50\u8ecc\u57df\u3002<\/p>\n

\u5728\u6b64 $$\\sigma$$ \u9375\u4ee5 $$2$$ \u958b\u59cb\u6a19\u865f\uff0c\u56e0\u70ba\u6211\u5011\u5c07\u5167\u5c64\u5169\u500b $$1s$$ \u8ecc\u57df\u7684\u7d44\u5408\u7701\u7565\u4e86\u3002\u63a5\u4e0b\u4f86\u5728 $$z$$ \u8ef8\u4e0a\u7684 $$2$$ \u500b $$2p_z$$\u00a0\u8ecc\u57df\u4ee5\u982d\u78b0\u982d\u7684\u65b9\u5f0f\u76f8\u52a0\u7d44\u5408\uff0c\u5f62\u6210\u4e2d\u9593\u5927\u5169\u908a\u5c0f\u7684 $$3$$ \u500b\u7403\u72c0\u7684 $$3\\sigma_g$$ \u8ecc\u57df\uff0c\u7531\u5716\u4e2d\u53ef\u898b\u5169\u6838\u4e4b\u9593\u4e26\u6ca1\u6709\u7bc0\u9762\uff0c\u5176\u9593\u6709\u8f03\u591a\u7684\u96fb\u5b50\u5206\u4f48\u3002<\/p>\n

\u81f3\u65bc\u76f8\u6e1b\u7684\u65b9\u5f0f\uff0c\u5247\u5f62\u6210\u4e2d\u9593 $$2$$ \u5c0f\u7403\uff0c\u5916\u908a $$2$$ \u5927\u7403\u7684 $$3\\sigma^{*}_u$$ \u53cd\u9375\u7d50\u8ecc\u57df\uff0c\u5169\u6838\u4e4b\u9593\u5b58\u6709\u4e00\u7bc0\u9762\uff0c\u96fb\u5b50\u7684\u5206\u4f48\u5f88\u5c11\uff0c\u70ba\u80fd\u91cf\u6700\u9ad8\u7684\u50f9\u8ecc\u57df\u3002<\/p>\n

\u6700\u5f8c\uff0c$$2p_x$$\u00a0\u548c $$2p_x$$\u00a0\u9593\u4ee5\u5782\u76f4 $$z$$ \u8ef8\u65b9\u5411\u4ee5\u80a9\u4e26\u80a9\u7684\u65b9\u5f0f\u76f8\u52a0\u7d44\u5408\u6210 $$1\\pi_{ux}$$ \u7684\u8ecc\u57df\uff0c\u5169\u6838\u4e4b\u9593\u7121\u96fb\u5b50\u5b58\u5728\uff0c\u800c\u662f\u5206\u4f48\u5728\u5176\u4e0a\u4e0b\uff0c\u5176\u6ce2\u51fd\u6578\u5c0d\u65bc\u539f\u9ede\u70ba\u53cd\u5c0d\u7a31\uff0c\u548c $$\\sigma$$ \u9375\u7d50\u4e0d\u540c\u3002<\/p>\n

$$2p_y$$\u00a0\u548c $$2p_y$$\u00a0\u9593\u4e5f\u4ee5\u76f8\u540c\u7684\u65b9\u5f0f\u7d44\u5408\u6210 $$1\\pi_{uy}$$\uff0c\u53ea\u662f\u65b9\u4f4d\u4e0d\u540c\u800c\u5df2\uff0c\u4e8c\u8005\u80fd\u91cf\u76f8\u7b49\u4e92\u7a31\u70ba\u7c21\u4f75(degeneracy)\u3002\u82e5 $$2p_x$$\u00a0\u548c $$2p_x$$\u00a0\u8ecc\u57df\u5169\u8005\u76f8\u6e1b\u5f62\u6210 $$4$$ \u500b\u5c0d\u7a31\u5c0f\u7403\u7684 $$1\\pi^{*}_{gx}$$ \u8ecc\u57df\uff0c\u6838\u9593\u4ea6\u5b58\u5728 $$1$$ \u500b\u7bc0\u9762\uff0c\u76f8\u540c\u5730\u53cd\u9375\u7d50\u8ecc\u57df\u4ea6\u6709\u7c21\u4f75\u73fe\u8c61\u3002<\/p>\n

\u7b2c\u4e8c\u9031\u671f\u4e2d\u7576\u539f\u5b50\u5e8f\u6108\u5927\u6642\uff0c\u5982\u6c27\u3001\u6c1f\u3001\u6c16\u7b49\uff0c\u5176 $$2s$$ \u8ecc\u57df\u4e2d\u7684\u96fb\u5b50\u53d7\u539f\u5b50\u6838\u7684\u5438\u5f15\u529b\u6108\u5927\uff0c\u9020\u6210\u5176\u80fd\u91cf\u548c $$2p$$ \u8ecc\u57df\u9593\u7684\u76f8\u5dee\u8b8a\u5927\uff0c\u56e0\u6b64\u5716\u56db\u7684\u5206\u5b50\u8ecc\u57df\u80fd\u968e\u5716\u5c1a\u5c6c\u5408\u7406\uff0c\u82e5\u539f\u5b50\u5e8f\u8f03\u5c0f\u6642 $$2s$$ \u548c $$2p$$ \u8ecc\u57df\u7684\u80fd\u91cf\u76f8\u8fd1\uff0c\u6b64\u6642\u5169\u8005\u5c31\u5fc5\u9808\u4e00\u4f75\u8003\u616e\u505a\u7dda\u6027\u7d44\u5408\uff0c\u56e0\u6b64\u5176\u80fd\u968e\u5716\u6703\u7a0d\u5fae\u4e0d\u4e00\u6a23\u3002<\/p>\n

\u82e5\u7d14\u7531\u5716\u56db $$2\\sigma^{*}_u$$ \u548c $$3\\sigma_g$$\u7684\u80fd\u968e\u95dc\u4fc2\u4ea6\u53ef\u770b\u51fa\uff0c\u7576\u539f\u5b50\u5e8f\u5927\u6642\uff0c$$2\\sigma^{*}_u$$ \u7684\u96fb\u5b50\u7684\u5206\u4f48\u5340\u57df\uff0c\u56e0\u53d7\u6838\u7684\u5438\u5f15\u589e\u5927\uff0c\u4f7f\u5176\u7bc4\u570d\u7e2e\u5c0f\uff0c\u56e0\u6b64\u548c $$3\\sigma_g$$\u8ecc\u57df\u9593\u7684\u6392\u65a5\u529b\u8f03\u5c0f\u3002\u82e5\u539f\u5b50\u5e8f\u8f03\u5c0f\u6642\uff0c\u5169\u8005\u6392\u65a5\u529b\u589e\u52a0\uff0c\u4f7f $$3\\sigma_g$$\u8ecc\u57df\u7684\u80fd\u91cf\u4e0a\u5347\uff0c\u4f7f\u5f97\u5176\u80fd\u91cf\u9ad8\u65bc $$1\\pi_{ux}$$ \u53ca $$1\\pi_{uyx}$$\u3002<\/p>\n

\u9023\u7d50\uff1a\u00a0\u6c27\u6c23\u4e4b\u5206\u5b50\u8ecc\u57df\u53ca\u4e09\u91cd\u614b\u7684\u7279\u6027\uff08\u4e0b\uff09<\/a><\/p>\n

\n

\u53c3\u8003\u6587\u737b<\/strong><\/p>\n

    \n
  1. Mortimer, R. G. (2008) <\/span>Physical Chemistry<\/span><\/i> (3rd ed.). p842~850, Elsevier Academic Press.<\/span><\/li>\n
  2. \u8449\u540d\u5009\u3001\u5289\u5982\u71b9\u3001\u90b1\u667a\u5b8f\u3001\u5468\u82b3\u5983\u3001\u9673\u5efa\u83ef\u3001\u9673\u5049\u6c11\uff082013 \u5e74\uff09\u9ad8\u7d1a\u4e2d\u5b78\u57fa\u790e\u5316\u5b78\uff08\u4e8c\uff09\u3002\u5357\u4e00\u66f8\u5c40\u3002\u7b2c 20~30 \u9801\u3002<\/span><\/li>\n
  3. \u9806\u78c1\u6027 Paramagnetism \uff5c\u674e\u921e\u97072015\u85dd\u8853\u6587\u5316\u8b80\u66f8\u6703\u3002<\/span>http:\/\/earthkart2011.blogspot.tw\/2013\/02\/paramagnetism_11.html<\/span><\/a><\/li>\n
  4. http:\/\/images.flatworldknowledge.com\/averillfwk\/averillfwk-fig09_027.jpg<\/span><\/a><\/li>\n
  5. Chapter 3: Electrons in molecules: diatomics — Chem210. http:\/\/www.forgottenplanet.com\/studyguide\/chem210\/chem210_ch3.html<\/span><\/li>\n<\/ol>\n<\/div>","protected":false},"excerpt":{"rendered":"

    \u6c27\u6c23\u4e4b\u5206\u5b50\u8ecc\u57df\u53ca\u4e09\u91cd\u614b\u7684\u7279\u6027\uff08\u4e2d\uff09The properties of oxygen\u2019s molecular o…<\/p>\n","protected":false},"author":50,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[108,55,54],"tags":[9804,9167,9805,7335,9803,3629],"class_list":["post-69574","post","type-post","status-publish","format-standard","hentry","category-chemistry00","category-chemistry02-01","category-chemistry02","tag-linear-combination-of-atomic-orbitals","tag-molecular-orbital","tag-paramagnetic-property","tag-7335","tag-9803","tag-3629","loop-entry","cat-108","cat-55","cat-54","no-thumbnail"],"views":6597,"_links":{"self":[{"href":"http:\/\/localhost\/wp-json\/wp\/v2\/posts\/69574","targetHints":{"allow":["GET"]}}],"collection":[{"href":"http:\/\/localhost\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/localhost\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/localhost\/wp-json\/wp\/v2\/users\/50"}],"replies":[{"embeddable":true,"href":"http:\/\/localhost\/wp-json\/wp\/v2\/comments?post=69574"}],"version-history":[{"count":1,"href":"http:\/\/localhost\/wp-json\/wp\/v2\/posts\/69574\/revisions"}],"predecessor-version":[{"id":86113,"href":"http:\/\/localhost\/wp-json\/wp\/v2\/posts\/69574\/revisions\/86113"}],"wp:attachment":[{"href":"http:\/\/localhost\/wp-json\/wp\/v2\/media?parent=69574"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/localhost\/wp-json\/wp\/v2\/categories?post=69574"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/localhost\/wp-json\/wp\/v2\/tags?post=69574"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}