John von Neumann Institute for Computing Quantum Dynamical Investigation of Photochemical Reactions Beyond the Born Oppenheimer Approximation C. Tesch, A. Hofmann, L. Kurtz, R. de Vivie-Riedle published in Modern Methods and Algorithms of Quantum Chemistry, J. Grotendorst (Ed.), John von Neumann Institute for Computing, Julich, ¨ NIC Series, Vol. 2, ISBN 3-00-005746-3, p. 49, 2000. c 2000 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentioned above. http://www.fz-juelich.de/nic-series/ !#"$ "&%('*)&"&+")&, -. / 0&12"$ 314"$5 6)& 3"879 :<;;=)>? @7*AB;C;,7D"E? <#"$ FGIHKJ$LNMPOLRQTSNUWVYX+ZM9[\LN]_^a`RGcb4dNefJgGhM\MPi9Xjk\`YGlQnm&k\H#oqp$rIXsGhMNt u LR[v^wMxGPt\L$y^{zh^|L~} u ^|Lt]|L + Yv4T9KDYT&9. ¡Y=¢£¤\¥R§¦D¨Y©~ªY¦C«vDa¬R|T®I«+D 4Y¯ °±a·D¬K9¶9¬TTTf,s9½08T£aT³³½s²9Ya£nY ´ 0a·µ¬Tµ¹¾R¶¬·¿Y¸YY¸ £a¹PT#T²9À¬T£Y º ¶¬·¹~Y¯Y¸sa· &D¬»¬qK¶9¸T¹R³·¼ 0¬µ#¹¶KT 9·¹c~Áf>¯nY¬fT9~R»¬q¬T¸Â| ¶¬·DYÄà ¸ À¹Rµ·¬f£K¶® 9TTµ¹$ÅÀYƸ £NÉ _TTf?TÇ>Yw4¡¸¶½ÂT¼D¸È\1TY>Y¸ 9À·8q¤£T ¡R|YY¸¶K¶98~¬TTD &»¬·Y¸+D!9¬f·À¼qÁf¯g 0µYT&~9K| 4Y¸| ¯ £ÊÂÅÐTÏ~0ÑY ¡Ç¸{¶®9¯T¹RÀKD|¸~À¹9 Ò¯T¬q·D¹ ËÓT®~\¬T9DDR¸ ·¬f£R£¸ ¯!T9®¡¬D¯½Ò§¬¸È¬f¶!¬,¯µ¬Ta¸¬f·9KDT ¬ÔT£KÌ~¶9D¬qT¹l2 YD£ÉT¹TÅÀ2ÆÂ6·¬·¬TÍ1Y£Çq\¤TT9Î\0>¡D£¹R!T¡8¡ÀaI¸f 0½ÂÔ¡~¼a··¬q¹99Y¬q¹=£T£KT 0¹R·Rq¼¶?®9¬·¬TY¸|¹D|9K ¡¶½s94T~ £9¹~ Y¯ ¸ DY!¸ £&aT£#TT8T¹~À¯Yµ¹Y =¶¬qqY¤v+°Õ²9 £&££TY ÖT¹~¯Y¸|,Y~ £¶¬·TYR¸À¡| ,½sY¸ T¹RKD 9# TÔTq&¤ YÁ|R K ~~DK¶¸RDTD!®~¯,fYw#D¬f·f9½0R¶¬ ÁÞR ×CT£ÀT¬·$ ÔT¬qqfƼßÀ6µ¬fÍ1¹Û9Øl½£Ta£ £Ì~¸T£¹#a¶ÜhDTDD!!D·À¯TDÁDÉ·Y B¹P¬R¹³T¸ ®±·½sÉ&KT#¶9~½ÂRW=ÁfÆ\¯³$IÔ _DTÌw,¯R¢xTÙ¼®¹ÛØ~¢£9TÚYDaR|³ KÔT¶·T¸§DK!½1¶®Y®RqÔTKK¶¶D¬·YT¸|>¬¯PK9q!Cfµ¤P£¬RÝh YqfÁY ¡Y¸ 9¸ ¸&Yµ¬T~Y¹P6¸ £¬·RY Þ ¬fK ÔTfß>¬q9£!9¸l?¬TTD 0·f¬TT9K ¡Y¸l¬q9£!9¸£T·Y!¯8Åà¡Æ\Î6Çq¤ Î\¹RD¾# ÔTa¸¶Y9. ¡Y>¸{a¶qf ÒY¸ £CY0¹c|ÁY¸ D·D!Tq¡ÀKg¶9Ta£âµá¬0n£T¹RC·¼ ¡¬#9¸ µK¬T¶Yg¸ ·,½ ¡ £R~Kn 9áTY.£ ¡T8¸s!µ 0¬fK¹R ÔT±R¬f¶¬f£YYa!¹~2½Â ¹R·D¼¬¬f=#9K 9ÛP,£TTY. ¡¬f9¸h ¡Ì&¹R·~q4¤¡ÆÎNR ×T¶&TÁY~9¬qY¸ Û¯YD!¸ À~áÔR»¹RÁ~q³&|TÀÀ D®9wK>T®ã~£TÔ>Y¸ÈP¶¹ ¹#¯|a·~¬f2£¸¯$T¬f9 4YD¸a 0³¹RY aqfY¸ CY=£ÌlR 0Df¤ à¸È|£ÂR¶>®9¼¸ ·É¬fK¬fKÔT¶¬·Y¸ ¯,¸9D!D!D¸ fÔD!¬fÔR|ÁD|aTÉK 9¹»¬·YY¸¸~À¬ÀR·Â=!µ¹R¬fK ¡¶9TT¶£É¬qq#£¯YT¸ >lR¤~va¬f¯|~ÌlRTf|½c ¡¬TÀD &¸{¶¶£2!¯½s½Y £¸¶¹ ¸¶TÀD.¸{¶®9f¤ Î\TaqÀÀK¬|T®,£ÔRT,ÁÉaK¶DɸRK 0¶9¹R·afYÁY½¸ DR ¶¬&½s,¡a£µR¹9 s¬f¬·¡TÀ£0T,a 09 wÝN¸ µÃ¬Y¬f¸ K~ ä{ÔT4Rv¤Ê6 &¸ ¸¯T9R s»Y~4x£T£TD0¸ ·¬fÌl£!R9&|¹R ¡DT£À #¯¸Èä{¯ ¬£aYqTÀ¬T®R³ 0¹9Y9#¹RT~®¤ £T·ÀÔRÁÉK¶9T,|¹»¬qTq=R¶®9TqÀ,aµ¬fK ÔR #¯½T³Ì~¬ K|T®£TTÀ¯Y 0q£¶¬8Æsà åTY!#¹¬q¶KY¬¹$RT9¶®RYY¸ TYK 9¬fTKs¶~Th>£T¹³ Äݧ£ÃTD¬gK ÔTT>À ¡à4ƹR·Îæ½Â£4ɬf9·® , ·Y4$£¬·TY0¸¶¬T¬qYY¸¶.!·³R¸¶9T¼¹|TY®CY¸RÀD·4D£K»Y0¸D¬·DYTÛD!®~Á~¯ YYY¸È»¬qÁY¸ =,Ìl~D| ¡Y+ÀT¼¸ ·¬fK ÔTaDÉK¶9~¬qf¯Y¸ Dl¤ øçùèqéfí?üê!öqë+éKìð?úìû{î üíéî qï~î|ýê ì¼ðþf¼ñ£óhÿÉòëvë1óhé·ôfë1í·õ~í£ôfî{óhõ~ë1ë1î»ô?ë2ö~ôfô?õ~î ÷qö~î{ì ë1î ÷qìô?ö~î ÷qì ê÷ óhë1ôfõDî{ë1ôKöDî ÷fì
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