C4<\/sub>H6<\/sub>\u5206\u5b50\u306f\u3001trans<\/em> 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\u3001gauche<\/em> 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\u3001\u30b7\u30af\u30ed\u30d6\u30c6\u30f3\u306e3\u7a2e\u985e\u306e\u5b89\u5b9a\u69cb\u9020\u304c\u77e5\u3089\u308c\u3066\u3044\u308b\uff0e\u30b7\u30af\u30ed\u30d6\u30c6\u30f3\u306f\u74b0\u72b6\u5206\u5b50\u3001trans <\/em>1-3\u30d6\u30bf\u30f3\u30b8\u30a8\u30f3\u306f\u5e73\u9762\u72b6\u306e\u5206\u5b50\u3067\u3042\u308b\u304c\u3001gauche<\/em> 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\u306f\u5e73\u9762\u72b6\u306b\u306f\u306a\u3089\u305a\u30012\u9762\u89d2\u309230°\u307b\u3069\u3072\u306d\u3063\u305f\u69cb\u9020\u304c\u5b89\u5b9a\u306a\u69cb\u9020\u3067\u3042\u308b\uff0e\u30a8\u30cd\u30eb\u30ae\u30fc\u306f\u3001\u9ad8\u3044\u9806\u306b\u30b7\u30af\u30ed\u30d6\u30c6\u30f3\u3001gauche<\/em> 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\u3001trans<\/em> 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\u3067\u3042\u308a\u3001PHASE\u306e\u8a08\u7b97\u306b\u3088\u308b\u3068\u3001\u305d\u306e\u5dee\u306f\u30b7\u30af\u30ed\u30d6\u30c6\u30f3\u3092\u57fa\u6e96\u3068\u3059\u308b\u3068gauche<\/em> 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\u306f-6.9 kcal\/mol, trans<\/em> 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\u306f-9.2 kcal\/mol\u3067\u3042\u308b\uff0e\u5206\u5b50\u306e\u53cd\u5fdc\u3068\u3057\u3066\u306f\u30011-3 \u30d6\u30bf\u30b8\u30a8\u30f3\u304c\u9589\u74b0\u3057\u3066\u74b0\u72b6\u5316\u5408\u7269\u3067\u3042\u308b\u30b7\u30af\u30ed\u30d6\u30c6\u30f3\u3092\u751f\u6210\u3059\u308b\u3001\u3042\u308b\u3044\u306f\u9006\u306b\u30b7\u30af\u30ed\u30d6\u30c6\u30f3\u304c\u958b\u74b0\u30571-3\u30d6\u30bf\u30b8\u30a8\u30f3\u304c\u751f\u6210\u3055\u308c\u308b\u53cd\u5fdc\uff08\u96fb\u5b50\u74b0\u72b6\u53cd\u5fdc\uff09\u3001\u307e\u305f\u30012\u7a2e\u985e\u306e1-3 \u30d6\u30bf\u30b8\u30a8\u30f3\u306e\u9593\u306egauche<\/em>-trans<\/em>\u53cd\u5fdc\u304c\u8003\u3048\u3089\u308c\u308b\uff0e\u9589\u74b0\u30fb\u958b\u74b0\u53cd\u5fdc\u306f\u5316\u5b66\u7d50\u5408\u306e\u5207\u65ad\u3092\u8981\u3059\u308b\u3053\u3068\u304b\u3089\u5927\u304d\u306a\u969c\u58c1\u30a8\u30cd\u30eb\u30ae\u30fc\u304c\u3042\u308a\u300110 kcal\/mol\u7a0b\u5ea6\u306e\u30aa\u30fc\u30c0\u30fc\u3067\u3042\u308b\u3068\u8003\u3048\u3089\u308c\u308b\uff0e\u4ed6\u65b9\u3001gauche<\/em>\u304b\u3089trans<\/em>\u3078\u306e\u5909\u5316\u306f\u305d\u3053\u307e\u3067\u306e\u969c\u58c1\u306f\u306a\u304f\u30011 kcal\/mol\u7a0b\u5ea6\u306e\u30aa\u30fc\u30c0\u30fc\u3067\u3042\u308b\u3068\u8003\u3048\u3089\u308c\u308b\uff0e\u3053\u306e\u53cd\u5fdc\u3092\u30012\u3064\u306e\u70ad\u7d20\u539f\u5b50\u9593\u306e\u8ddd\u96e2\u30684\u3064\u306e\u70ad\u7d20\u539f\u5b50\u9593\u304c\u6210\u30592\u9762\u89d2\u306e2\u3064\u306e\u96c6\u56e3\u5909\u6570\u3092\u5c0e\u5165\u3057\u305f\u30e1\u30bf\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u5b9f\u884c\u3059\u308b\u3053\u3068\u306b\u3088\u3063\u3066\u305d\u306e\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u8868\u9762\u306a\u3069\u3092\u89e3\u6790\u3059\u308b\u3002<\/p>\n CPU: Intel Xeon X5450 3GHz<\/p>\n GPU:<\/p>\n Memory:<\/p>\n HDD:<\/p>\n <\/p>\n \u307e\u305a\u300118,140\u56de\u30d0\u30a4\u30a2\u30b9\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u66f4\u65b0\u3057\u305f\u7d50\u679c\u5f97\u3089\u308c\u305f\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u8868\u9762\u3092\u4e0b\u56f3\u306b\u793a\u3059\u3002\u56f3\u4e2d\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u5358\u4f4d\u306f\u3001kcal\/mol\u3067\u3042\u308b\u3002<\/p>\n \u3053\u3053\u3067\u5f97\u3089\u308c\u305f\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u7b49\u9ad8\u7dda\u56f3\u306b\u306f4\u3064\u306e\u5b89\u5b9a\u70b9\u304c\u3042\u308b\u3053\u3068\u304c\u7406\u89e3\u3067\u304d\u308b\uff0e\u3059\u306a\u308f\u3061\uff0c\u539f\u5b50\u9593\u8ddd\u96e2\u304c\u7d041.5 Å\u7a0b\u5ea6\u3067\u89d2\u5ea6\u304c\u307b\u307c0 radian\u306e\u70b9\uff0c\u539f\u5b50\u9593\u8ddd\u96e2\u304c3.3 Å\u7a0b\u5ea6\u3067\u89d2\u5ea6\u304c0 radian\uff0c\u539f\u5b50\u9593\u8ddd\u96e2\u304c3.7 Å\u7a0b\u5ea6\u3067\u89d2\u5ea6\u304c±3 radian\u7a0b\u5ea6\u306e2\u3064\u306e\u70b9\u3067\u3042\u308b\uff0e\u3053\u308c\u3089\u306f\uff0c\u305d\u308c\u305e\u308c\u30b7\u30af\u30ed\u30d6\u30c6\u30f3\uff0ccis<\/em> 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\uff0ctrans<\/em> 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\u306b\u76f8\u5f53\u3059\u308b\uff0e\u7d76\u5bfe\u96f6\u5ea6\u306e\u8a08\u7b97\u306e\u5834\u5408<\/p>\n cis<\/em>\u3067\u306f\u306a\u304fgauche <\/em>\u914d\u5ea7\u3068\u306a\u308b\u304c\uff0c300K\u306eMeta dynamics\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u306fcis<\/em>\u3068gauche<\/em>\u306e\u660e\u78ba\u306a\u533a\u5225\u304c\u3064\u3051\u3089\u308c\u308b\u7d50\u679c\u306f\u5f97\u3089\u308c\u306a\u304b\u3063\u305f\uff0e\u5f97\u3089\u308c\u305f\u30b7\u30af\u30ed\u30d6\u30c6\u30f3\u3068trans<\/em> 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5dee\u306f\uff0c16 kcal\/mol\u7a0b\u5ea6\uff0c\u30b7\u30af\u30ed\u30d6\u30c6\u30f3\u3068cis<\/em>\u30d6\u30bf\u30b8\u30a8\u30f3\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5dee\u306f12kcal\/mol\u7a0b\u5ea6\u3068\u306a\u3063\u305f\uff0e\u3044\u305a\u308c\u3082\uff0c\u7d76\u5bfe\u96f6\u5ea6\u306e\u8a08\u7b97\u3068\u6bd4\u8f03\u3059\u308b\u3068\u3088\u308a\u5927\u304d\u306a\u30a8\u30cd\u30eb\u30ae\u30fc\u5dee\u3067\u3042\u308b\uff0e<\/p>\n \u3064\u304e\u306b\u3001Meta dynamics\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u4e2d\u306b\u5b9f\u969b\u306b\u5f97\u3089\u308c\u305f\u539f\u5b50\u914d\u7f6e\u306e\u30b9\u30ca\u30c3\u30d7\u30b7\u30e7\u30c3\u30c8\u3092\u793a\u3059\uff0e(a) \u306f\u30d0\u30a4\u30a2\u30b9\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb2\u56de\u66f4\u65b0\u5f8c (b)\u306f\u30d0\u30a4\u30a2\u30b9\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb690\u56de\u66f4\u65b0\u3001(c)\u306f\u30d0\u30a4\u30a2\u30b9\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb1,500\u56de\u66f4\u65b0\u5f8c\u3001\u305d\u3057\u3066(d)\u306f\u30d0\u30a4\u30a2\u30b9\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb18,070\u56de\u66f4\u65b0\u5f8c\u306b\u5f97\u3089\u308c\u305f\u5206\u5b50\u69cb\u9020\u3067\u3042\u308b\u3002\u3053\u3053\u3067\u793a\u3057\u3066\u3044\u308b\u3088\u3046\u306b\uff0c\u30d0\u30a4\u30a2\u30b9\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306e\u52b9\u679c\u306b\u3088\u3063\u3066\u69d8\u3005\u306a\u5206\u5b50\u69cb\u9020\u304c\u5b9f\u73fe\u3057\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308b\uff0e<\/p>\n \u6982\u8981 \u30e1\u30bf\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u8a08\u7b97\u6a5f\u80fd\u3092\u5229\u7528\u3057\u3066\u3001C4H6\u5206\u5b50\u306e\u96fb\u5b50\u74b0\u72b6\u306e\u89e3\u6790\u3092\u884c\u3046\u3002 C4H6\u5206\u5b50\u306f\u3001trans 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\u3001gauche 1-3\u30d6\u30bf\u30b8\u30a8\u30f3\u3001\u30b7\u30af\u30ed\u30d6\u30c6\u30f3\u306e3\u7a2e\u985e\u306e\u5b89\u5b9a\u69cb\u9020\u304c\u77e5\u3089\u308c\u3066\u3044\u308b\uff0e\u30b7\u30af\u30ed\u30d6\u30c6\u30f3\u306f\u74b0 [\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":50,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[148],"tags":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/132"}],"collection":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/users\/50"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=132"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/132\/revisions"}],"predecessor-version":[{"id":227,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/132\/revisions\/227"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=132"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=132"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=132"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}![\"\"](\"\/kdb\/out\/i132_1.png\")
<\/p>\n\u5b9f\u884c\u74b0\u5883<\/h3>\n
\u8a73\u7d30\u8aac\u660e<\/h3>\n
\n
\n \n\n\t\t\t\t\u9805\u76ee<\/th>\n \n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n \n \n\t\t\t\t\u5229\u7528\u6a5f\u80fd<\/th>\n \n\t\t\t\t\u30e1\u30bf\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u8ffd\u8de1\u6a5f\u80fd<\/td>\n<\/tr>\n \n \n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/th>\n \n\t\t\t\t1\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n \n \n\t\t\t\t\u4e26\u5217\u6570<\/th>\n \n\t\t\t\t8\u30d0\u30f3\u30c9\u4e26\u5217<\/td>\n<\/tr>\n \n \n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n \n\t\t\t\t1MD\u30b9\u30c6\u30c3\u30d7\u3042\u305f\u308a10\u79d2\u7a0b\u5ea6<\/td>\n<\/tr>\n \n \n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n \n\t\t\t\t\u5206\u5b50<\/td>\n<\/tr>\n \n \n\t\t\t\t\u5468\u671f\u6027<\/th>\n \n\t\t\t\t0\u6b21\u5143<\/td>\n<\/tr>\n \n \n\t\t\t\t\u7d44\u6210<\/th>\n \n\t\t\t\tC 4\u500b H 6\u500b<\/td>\n<\/tr>\n \n \n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n \n\t\t\t\ta = 6 Å<\/td>\n<\/tr>\n \n \n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n \n\t\t\t\t\u7acb\u65b9<\/td>\n<\/tr>\n \n \n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/th>\n \n\t\t\t\tC_ggapbe_us_01.pp<\/td>\n<\/tr>\n \n \n\t\t\t\tH_ggapbe_nc_01.pp<\/td>\n<\/tr>\n \n \n\t\t\t\t\u78c1\u6027<\/th>\n \n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n \n \n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/th>\n \n\t\t\t\t25 Rydberg<\/td>\n<\/tr>\n \n \n\t\t\t\tk\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/th>\n \n\t\t\t\tΓ\u70b9\u306e\u307f<\/td>\n<\/tr>\n \n \n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n \n\t\t\t\tlm+msd→rmm<\/td>\n<\/tr>\n \n \n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n \n\t\t\t\tbroyden2, amix 0.6<\/td>\n<\/tr>\n \n \n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n \n\t\t\t\t1e-9 2\u56de<\/td>\n<\/tr>\n \n \n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n \n\t\t\t\t\u30e1\u30bf\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u306e\u8a2d\u5b9a<\/td>\n<\/tr>\n \n \n\t\t\t\t\u3000\u6e29\u5ea6\uff1a300K<\/td>\n<\/tr>\n \n \n\t\t\t\t\u3000\u6642\u9593\u523b\u307f\uff1a0.7 fs<\/td>\n<\/tr>\n \n \n\t\t\t\t\u3000\u96c6\u56e3\u5909\u65701\uff1a\u70ad\u7d20\u539f\u5b50\u9593\u306e\u8ddd\u96e2<\/td>\n<\/tr>\n \n \n\t\t\t\t\u3000\u96c6\u56e3\u5909\u65702\uff1a\u70ad\u7d20\u539f\u5b50\u304c\u6210\u30592\u9762\u89d2<\/td>\n<\/tr>\n \n \n\t\t\t\t\u30001\u5ea6\u306b\u8db3\u3059\u30d0\u30a4\u30a2\u30b9\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306e\u9ad8\u3055\uff1a0.02 eV<\/td>\n<\/tr>\n \n \n\t\t\t\t\u3000\u30d0\u30a4\u30a2\u30b9\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u8db3\u3059\u983b\u5ea6\uff1a20 MD\u30b9\u30c6\u30c3\u30d7\u306b\u4e00\u5ea6<\/td>\n<\/tr>\n \n \n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n \n\t\t\t\tchemical_reaction\/C4H6_mtd<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n \n
![\"\"](\"\/kdb\/out\/i132_2.png\")
<\/p>\n![\"\"](\"\/kdb\/out\/i132_3.png\")
<\/p>\n","protected":false},"excerpt":{"rendered":"