١٠

±≥∏∑ÊU²Ä“ ¨≤ÈÁ—ULý¨ÂËœ Ë XOÐÈÁ—Ëœ

رﺎﺷاه

HyperChem

ﺮـﻧ زا ﻰﻜﻳﺰﻓامراﻮﺳ ىﺎﻫﺮـﻧ ﻦـﻳا ﺎـﺑ .ﺖﺳا ﻰﻤﻴﺷ رد ﺪﻨﻣدﺰﻓامﻮﺗﻰﻣ راﻮـﻣ ناﻮﻜﻟىﺎﻫل ر هدﺎﺳرﻪﺑ اﺮﻛ ﻪﻨﻴﻬﺑ ﻰﺘﺣاﻮﻃ و دﻮﻴﭘ لز ،ﺎﻫﺪﻧﻮﻴﭘ ىﺎﻫﻪﻳواژﺮﻧا ،ﻰﺸﭽﻴﭘ و ىﺪﻧورد ىﺮﮔ و ﻰﻧر ﻞﻴﻜﺸﺗ ىﺎﻣا روآ ﺖﺳدﻪﺑ ﺎﻫنآ ردﺮﺑ ﻦﻳا .دور زا ﻪـﻣﺎﻧﺪﻨﻧﺎﻣ ﻰﺑﺮﺠﺗﻪﻤﻴﻧ ىﺎﻫش

AM1

،

PM3

،

MNDO

،

CNDO

وورىاﻪﺒﺳﺎﺤﻣ ىﺎﻫش

ab initio

ور ﻦﻳا زا ﻚﻳﺮﻫ .ﺪﻨﻛﻰﻣ هدﺎﻔﺘﺳاﺮﺑ،ﻰﺑﺮﺠﺗﻪﻤﻴﻧ ىاﻪﺒﺳﺎﺤﻣ ىﺎﻫشﺮﺗﺎﻫى راد ﻰﻳﺎﻫﻰﺘﺳﺎﻛ وور ﻦﻳا زا ﻰﻜﻳ ﺞﻳﺎﺘﻧ هﺎﮔ ،ﻪﻛنﺎﻨﭼ ﺪﻧﺮﺑ ﺎﻫشﻮﻣ ﻚﻳ ىاﻮﻜﻟﺪﻨﻧﺎﻣ  ﻰﺑﺮﺠﺗ ىﺎﻫهداد ﺎﺑ ل ﺮﭘ زا هﺪﻣآ ﺖﺳدﻪﺑ ىﺎﻫهدادﺮﭘ شاﻮﺗى

زﺎـﺳ  ﺮﺑ ﻪﻛﻰﻟﺎﺣ رد ﺖﺳا رﺎﮔﻮﻣ ىاﻮﻜﻟور زا ﺪـﻳﺎﺑ ،ﺮﮕﻳد ﻰﻟش ﺮـﮕـﻳد ﻰﺑﺮﺠﺗﻪﻤﻴﻧﺮـﻛ هدﺎﻔﺘﺳا ىزﺎﺳ ﻦﻳا ﺎﺗ درﺎﮔﻮـﺷ هﺪﻫﺎﺸﻣ ىور .در ﻢـﻫ ىور ﻦـﻳا ىﻪﻤﻫ ،ﻪﺘﻓﺮﺑ ﺎﻫش ﻮﻛ ﻚﻴﻧﺎﻜﻣ ىﺎﻫﻪﺒﺳﺎﺤﻣﻮﺘﻧاﻮﺘﺳا ﻰﻣراﺮﺑ .ﺪﻧىﻪﻣﺎﻧ

HyperChem

ﺮﺑرﺎﻛﺮـﺘﺴﮔ رﺎﻴﺴﺑ دراد ىاهدنآ زا ﻪﻛ د ﻮـﺗﻰﻣ ﻪﻠﻤﺟرﺎـﺷا ﻰـﻳﺎﻫﻪﺒﺳﺎﺤﻣ و ﻰﻜﻳﺰﻴﻓ ﻰﻤﻴﺷ ىﺎﻫﻪﺒﺳﺎﺤﻣ ﻪﺑ ناﺮـﻛ هﻮﻧا ﺎﻫنآ رد ﻪﻛ دﻮﻣ عاﻮﻜﻟر ﺎـﻫلا ﻮﺗﻰﻣﺮﻛ ﺰﺘﻨﺳ ناﺮﻓ و دﻮﺑﺮﻣ ىﺎﻫﺞﻨﺳار ﺎﻫنآ ﻪﺑ طروآ ﺖﺳدﻪﺑ ا.د

وروﺮﻧ ﻪﺑ دﺰﻓامرا

ﺮـﺑ ﺐـﺼـﻧ زا ﺲـﭘور ﻪـﻣﺎـﻧﺮـﺒـﻧﺎـﻴﻣ ى

HyperChem professional

ﺮـﻴـﺴـﻣ رد ،

start/all/programs/ HyperChem Release7

ﺮﺠﻨﭘﺮﻧ ﻂﻴﺤﻣ ىاهﺰﻓامر راورو زﺎﻏآ رد اﺮﻳﻮﺼﺗ ،ﺪﻫدﻰﻣ نﺎﺸﻧ نآ ﻪﺑ د١ﻦﻳا رد . ﺮﺠﻨﭘﻮـﻧ ،ﻻﺎﺑ زا هﻮﻨﻋ راﻮﻧ ،ناﻮﻧ و ﻮﻨﻣ راﺰـﺑا راو راﻮﺟراد دﻮﻧ رد .دﺰﺑا راو ﻰﻳﺎﻫﻪﻤﻛد راﻮـﺟراد دنﺎﻜﻣا ﻪﻛ د ﺮﺘﺳدﺮﺑ ﻪﺑ ﻰﺳرﻮﺘﺳد ﻰﺧر ﺎﻫﺮﻓ اﻮﻨﻛا .ﺪﻨﻛﻰﻣ ﻢﻫاﺮﺑ ﺎﺑ نﺰﺑا ﻦﻳا زا ﻰﺧرا.ﻢﻳﻮﺷﻰﻣ ﺎﻨﺷآ ﺎﻫ

Draw

ور ﭗﭼ ﻚﻴﻠﻛ رﺎﺑود ﺎﺑﺰﺑا ﻦﻳا ىوﺪﺟ ،راﻮﺷﻰﻣ ﺮﻫﺎﻇ ﻰﺑوﺎﻨﺗ لرﻮﻣ ﺮﺼﻨﻋ .در ﺮﻈﻧ دوﺪﺟ زا ابﺎﺨﺘﻧا ل ﺮﻛرهﺎﻴﺳ ﻪﺤﻔﺻ رد ،هدﺮﺠﻨﭘ ﮓﻧﺮﻗ ه.ﺪﻴﻫد را

ــــــــــــــــــﻃ ﺮ ا ـــــﺣﻰ ـــــــﻣ ﻮ ـــــــﻟ ﻜ ﻮ ل د ر ـــــــــــــﻓىﺎﻀ ـــــﻣ ـــــــﺠ ﺎ ىز

رﺪﻴﻫﺎﻧﻰﺒﺟ

ﺮﻳﻮﺼﺗ١

١٠

±≥∏∑ÊU²Ä“ ¨≤ÈÁ—ULý¨ÂËœ Ë XOÐÈÁ—Ëœ

١١

±≥∏∑ÊU²Ä“¨≤ÈÁ—ULý¨ÂËœ Ë XOÐÈÁ—Ëœ

Select

ﺰﺑا ﻦﻳا ﺎﺑﻮﺗﻰﻣ راﺮﺼﻨﻋ ﺪﻴﻧار ﻰﻳﺎﻫﺰﺑا ﺎﺑ ﻪﻛ ارا

Draw

رﺮﻛ ﻢﺳﺮﺑ ﻦﻴﻨﭼﻢﻫ .ﺪﻴﻨﻛ بﺎﺨﺘﻧا ﺪﻳاهدﻚﻳ فﺬﺣ ىا ر ﺮﺼﻨﻋ نآ ﺪﻳﺎﺑ ﺖﺴﺨﻧ ،ﺮﺼﻨﻋﺰﺑا ﻦﻳا ﻚﻤﻛ ﻪﺑ اﺮـﺸﻓ ﺎﺑ ﺲﭙﺳ و بﺎﺨﺘﻧا راﺪﻴﻠﻛ ند

Delete

ر نآ ﺮﻛ فﺬﺣ ا.دﺮﺑرﺎﺧ ىا.ﺪﻴﻨﻛ ﻚﻴﻠﻛ رﺎﺑﻚﻳ ﻪﺤﻔﺻ ﻰﻟﺎﺧ ىﺎﺟ رد ﺖﺳا ﻰﻓﺎﻛ ،بﺎﺨﺘﻧا ﺖﻟﺎﺣ زا نﺪﺷ ج

Rotate out of plan

ﺰﺑا ﻦﻳا ﻚﻤﻛ ﻪﺑﻮﺗﻰﻣ راﻮﻣ ﺪﻴﻧاﻮﻜﻟر لر هﺪﺷ ﻢﺳﺮﭽﺑ ﺎﻀﻓ رد ا.ﺪﻴﻧﺎﺧ

Rotate in plan

ﺰﺑا ﻦﻳاﻮﻣ راﻮﻜﻟر لر هﺪﺷ ﻢﺳﺮﭼﻰﻣ ﻪﺤﻔﺻ رد ا.ﺪﻧﺎﺧ

Translate

ﺰﺑا ﻦﻳا ﻚﻤﻛ ﻪﺑﻮﺗﻰﻣ راﻮﻣ ناﻮﻜﻟر لر هﺪﺷ ﻢﺳﺮﻛ ﺎﺟﻪﺑﺎﺟ ﺶﻳﺎﻤﻧ ىﻪﺤﻔﺻ رد ا.د

زا هدﺎﻔﺘﺳا ﺎﺑ ﻰﺑﺮﺠﺗﻪﻤﻴﻧ ىﺎﻫﻪﺒﺳﺎﺤﻣ مﺎﺠﻧا

HyperChem

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ﻮﻣ ﺖﺴﺨﻧﻮﻜﻟرﻮﻣ لر ﺮﻈﻧ دوﺪﺟ زا هدﺎﻔﺘﺳا ﺎﺑ اﻮﻣ ﻰﺑوﺎﻨﺗ لﻮﺟﺮﻧ رد دﺰﻓامﺰﺑا و رارا

Draw

رﺮﺑ .ﺪﻴﻨﻛ ﻢﺳىار ﺎﻫﻢﺗا ،رﺎﻛﻦﻳاوﺪـﺟ زا ارﺎﻨﻛ لﺮﻛ بﺎﺨﺘﻧا ىز رد ،هدﺮـﺠﻨﭘ هﺎﻴﺳ ىﻪﻨﻴﻣﺮﻗ ه،ﻂـﺧ نﺪﻴﺸﻛ ﺎﺑ ﺲﭙﺳ .ﺪﻴﻫد را ر ﺎﻫﻢﺗاﻮﻴﭘ ﺮﮕﻳدﻚﻳ ﻪﺑ اﺮﻳﻮﺼﺗ ،ﺪﻴﻫد ﺪﻧ٢.

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ﻮﻨﻣ زاى

build

ىﻪﻨﻳﺰﮔ ،

Add H & model Build

رﻮﻣ ﺖﻟﺎﺣ ﻦﻳا رد .ﺪﻴﻨﻛ بﺎﺨﺘﻧا اﻮﻜﻟرﻮﻣ لرد ،ﺮﻈﻧ د ﻮﻣ ىﺎﻫﻢﺗا ىﻪﻤﻫ ﻪﻛﻰﻟﺎﺣﻮﻜﻟر لﺮﻴﮔﻰﻣ ﺮﺑرد ارﻮﺻ ﻪﺑ ،دﻮﺷﻰﻣ هداد ﺶﻳﺎﻤﻧ ﺢﻄﺴﻣ تﺮﻳﻮﺼﺗ ،د٣.

uÄ¬“‘—œvLOý ÊUNł “ËdÄ«

ﺮﻳﻮﺼﺗ٢ﺮﻳﻮﺼﺗ٣

١١

±≥∏∑ÊU²Ä“¨≤ÈÁ—ULý¨ÂËœ Ë XOÐÈÁ—Ëœ

١٢

±≥∏∑ÊU²Ä“ ¨≤ÈÁ—ULý¨ÂËœ Ë XOÐÈÁ—Ëœ

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ﻮﻨﻣ زاى

File

ىﻪﻨﻳﺰﮔ ،

start log

ر ﻞﻳﺎﻓ ﻢﺳا ،ﺮﺑ اﺮﻴﺧذ ىاﺮﻳﻮﺼﺗ ،ﺪﻴﻨﻛ بﺎﺨﺘﻧا ﺎﻫﻪﺒﺳﺎﺤﻣ ىه٤.

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ﻮـﻨﻣ زاى

Setup

ﻮﻧ ،ور ع ر ىاﻪـﺒﺳﺎﺤﻣ شور زا ﻰـﻜﻳ ﻪﻛ اﻰـﺑﺮـﺠﺗﻪﻤﻴﻧ ىﺎﻫش

semi-empirical

ﺎﻳ

ab initio

ﺮﻳﻮﺼﺗ ،ﺪﻴﻨﻛ بﺎﺨﺘﻧا ،ﺖﺳا٥و٦.

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ﻮـﻨـﻣ زاى

compute

ىﻪـﻨـﻳﺰﮔ ،

Geometry optimization...

رﻮـﺷ زﺎـﻏآ ﺎـﻫﻪـﺒـﺳﺎـﺤـﻣ ﺎـﺗ ﺪـﻴـﻨﻛ بﺎﺨﺘﻧا ا،دﺮﻳﻮﺼﺗ٧و٨. روآدﺎـﻳﻮـﺷﻰﻣ ىﺮـﺑ هﺎـﮔ ﻪﻛ دﻮـﻣ مﺎـﺠﻧا ىاﺮـﻜـﺗ ﻪـﺒـﺳﺎـﺤـﻣ رﺎـﻛ رﺎـﺑ ﻦـﻳﺪـﻨـﭼ ﺪـﻳﺎـﺑ ﻪـﺒﺳﺎﺤﻣ ﻚﻳ ﺰﻴﻣآﺖﻴﻘﻓرا ﻮﺷﺮـﻣﺞﻨﭘ)دز .(ﻪﻠﺣﻮﻧ رد ﻪﻛﻰﻧﺎﻣو راﻮـﻠـﺟ ،ﻪﺤﻔﺻ ﻦﻴﻳﺎﭘ ﺖﻴﻌﺿىﻪﻤﻠﻛ ى

convergence

ىﻪـﻤﻠﻛ

yes

ﻮﻧﻪﺘﺷرﻮـﺻ ﻦـﻳا ﺮﻴﻏ رد ﺖﺳا هﺪﺷ مﺎﺠﻧا ﻪﺒﺳﺎﺤﻣ ،ﺪﺷىﻪـﻤـﻠﻛ ىهﺪﻫﺎﺸﻣ ﺎﺑ ت

ﻮﻠﺟ ،ى

convergence

ﻮﺗ وﻗرﺎﺑود ﺪﻳﺎﺑ ،ﻪﺒﺳﺎﺤﻣر نآ هﺮﻣ زا اﻮﺳ ىﻪﻠﺣﺮﻜﺗ مﺮﻛ را.د ﺮﻳﻮﺼﺗ

٧

ﺮﻳﻮﺼﺗ

٨

ﺮﻳﻮﺼﺗ

٥