Cov txheej txheem:
- Khoom siv
- Kauj Ruam 1: Xam Quantum Mechanics Calculation - Avogadro
- Kauj ruam 2: Software Orca
- Kauj ruam 3: Hauv Cmd Khiav…
- Kauj ruam 4: Tos ib feeb…
Video: Muab xam los ntawm Kev Siv Quantum Mechanics: 4 Kauj Ruam
2024 Tus sau: John Day | [email protected]. Kawg hloov kho: 2024-01-30 09:26
Kev suav ua lej hauv tshuaj lom neeg thiab physics tuaj yeem nthuav qhia cov txiaj ntsig zoo heev ntawm qee qhov piv txwv (tshwj xeeb tshaj yog tias lawv yuav raug hloov kho kom ua tau zoo dua qub ntawm cov khoom qub) hauv cov txheej txheem, ntxiv rau qhov tseem ceeb ntawm lub sijhawm dipole, tsis ruaj khov, daim ntawv qhia muaj peev xwm ntawm electrostatic, daim duab qhia lub zog thiab cov lus teb rau cov lus teb rov ua dua, qhov uas siv kev suav xam cov lej suav ua kom luv lub sijhawm sim, ua kom pom tseeb thiab tshwj xeeb yog tias kev sib xyaw ntawm qhov ua tau yog ua tau. hais txog kev lag luam thiab lub sijhawm.
Khoom siv
- Quantum
- Cov qauv ua qauv.
- Molecular orbitals Orca Avogadro
Kauj Ruam 1: Xam Quantum Mechanics Calculation - Avogadro
Ua thawj kauj ruam, rub Avogadro uas muaj peev xwm nkag tau nrog Orca software
Hauv Avogadro software, koj tau lees tias tsim koj li molecules thiab ua kom zoo dua lawv los ntawm 99.9%; kom tsis txhob muaj kev tsis sib haum nrog Ctrl + Alt + o hais kom ua, uas nyob rau hauv tsis tau lees tias tsim nyog cov txheej txheem molecular thaum siv cov ntawv txuas ntxiv rau Orca.
Txhawm rau ua kom cov qauv zoo, ua ntej tsim cov qauv ntawm cov paj laum (pom tseeb), tom qab ntawd nyem rau ntawm E (nco ntsoov tias hauv qab E no muaj tus xub xub xub), yog li cov lus suav zoo sib xws yuav tshwm nyob rau kaum sab laug ntawm lub vijtsam uas muaj software.
Kauj ruam 2: Software Orca
Nrog cov tswv yim no ua kom raug, nyem rau ntawm ntu txuas ntxiv, tseem hais txog Avogadro software, thiab saib rau ORCA xaiv
Nyem rau ntawm Advanced, thaum lub vijtsam rau kev tsim cov tswv yim qhib, thiab Hnub tim cim qhov kev xaiv MO thiab qhov thib ob hauv qab no. - QHOV TSEEB Ob QHOV TSEEB - kom tau txais hluav taws xob ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntom ntuag uas Orca yuav ua - tsuas yog cov txheej txheem nkag mus;)
Tom qab cov txheej txheem no hauv Basic tab, ua tiav tom qab cov lus txib: RHF SP def2-SVP
sau tus lej kom raug / ua tib zoo…
! Luam tawm
% cov zis
Luam [P_Basis] 2
Luam [P_MOs] 1
kawg
NTUJ, ua ntej ua qhov kev ua haujlwm rub tawm thiab teeb tsa Orca hauv koj lub computer!
Tom qab ua tiav cov lus txib saum toj no, nyem Tsim thiab khaws cov ntaub ntawv ntawd. Inp hauv daim nplaub tshev uas Orca tau teeb tsa. (Piv txwv: Kuv tau teeb tsa Orca ntawm kuv lub computer C tsav -> txuag cov ntawv hauv koj lub khoos phis tawj C tsav hauv Orca nplaub tshev).
Kauj ruam 3: Hauv Cmd Khiav…
Qhib cmd thiab ntaus:
cd C: / Orca; Orca software tau teeb tsa ntawm koj lub computer C tsav … thiab nias nkag mus.
Koj yuav tau txais lub vijtsam zoo ib yam li daim duab ntawm ntu no, tom qab cov txheej txheem no, ceeb toom yog tias cov lus txib raug cai los ntawm tsab ntawv C: / Orca> Yog tias cov lus txib no raug, ntaus ua ntej ntawm lub cim ntxiv (>) cov lus txib:
orca.exe (lub npe ntawm cov molecule koj tau khaws tseg hauv Orca nplaub tshev).inp> (lub npe ntawm cov molecule koj tau khaws tseg hauv Orca nplaub tshev).
Cov Lus Qhia - Tsis muaj qhov cuam tshuam hauv cov lus txib thiab tsuas yog lub npe ntawm koj MOLECULA
Tom qab ntawd nias nkag mus thiab tos… Hauv kuv qhov xwm txheej kuv tsis nco cov lus txib ob peb zaug vim tias qhov sib txuam koom nrog yog tus lej khib thiab kuv tus lej ntawm cov tshuab hluav taws xob kuj yog khib, yog tias qhov no tshwm sim hloov tus lej sib npaug rau 2 hauv cov kauj ruam dhau los hauv Basic (hauv Avogadro software).
Kauj ruam 4: Tos ib feeb…
Tom qab muab cov lus txib, saib rau kab hauv qab ntawm cmd kab lus hais kom ua tom ntej
yog tias muaj, WONDER, txuas ntxiv… Tos ib pliag kom txog thaum cov ntawv sau tshwm:
cd: / Orca_ cov
Kom paub tseeb tias koj cov ntaub ntawv.out tau tsim hauv Orca cov ntawv teeb tsa, ib qho uas cov ntaub ntawv nkag tau tsim hauv Avogadro tau txais kev cawmdim.
Tom qab kev suav ua tiav ntawm cmd hauv Orca, nrhiav cov ntaub ntawv.out hauv Orca nplaub tshev. Tam sim no koj tuaj yeem kaw koj cov lej (Avogadro) thiab cmd, thaum kawg qhov kev suav xam tau ua tiav lawm …
Hauv cov kauj ruam tom ntej, qhib Avogadro dua thiab hauv qhov qhib tab, saib rau qhov tsim tawm.out cov ntaub ntawv thiab qhib nws; koj yuav pom tias yuav muaj koj cov molecule nyob ib sab ntawm HOMO thiab LUMO Orbital qhov tseem ceeb, rub lub tab me me thiab koj yuav pom tias muaj kev suav rau lub orbitals uas yuav muab nyob ib puag ncig 100% kev ua kom zoo, raws li daim duab qhia tawm.
… thiab muaj kev lom zem …
Pom zoo:
Tib Neeg-Khoos Phis Tawj Kev Sib Txuas: Ua Haujlwm Gripper (ua los ntawm Kirigami) los ntawm Lub Cev Kev Siv Siv EMG: 7 Cov Kauj Ruam
Tib Neeg-Khoos Phis Tawj Kev Sib Txuas: Ua haujlwm Gripper (ua los ntawm Kirigami) los ntawm Kev Siv Lub Cev Siv EMG.: Yog li qhov no yog kuv thawj zaug sim ntawm tib neeg-khoos phis tawj interface.Kuv ntes cov leeg ua kom pom ntawm kuv lub dab teg txav siv EMG sensor, ua tiav los ntawm nab hab sej thiab arduino thiab ua haujlwm ua origami raws li tus tuav
Yuav Ntsuas Li Cas Ntsuas Kev Siv Lub Hwj Chim ntawm Kev Sib Txuas Lus Wireless hauv Era ntawm Kev Siv Hluav Taws Xob?: 6 Cov Kauj Ruam
Yuav Ua Li Cas Ntsuas Kom Tau Txais Kev Siv Lub Hwj Huam ntawm Kev Sib Txuas Lus Wireless hauv Era ntawm Kev Siv Hluav Taws Xob? Feem ntau IoT nodes yuav tsum tau siv lub roj teeb. Tsuas yog los ntawm kev ntsuas ntsuas lub zog siv ntawm lub wireless wireless peb tuaj yeem kwv yees kwv yees ntau npaum li cas roj teeb kuv
Arduino Neeg Hlau Nrog Kev Nyob, Kev Qhia thiab Qib Kev Sib Hloov (Sab Hnub Poob, Sab Hnub Poob, Sab Qaum Teb, Sab Qab Teb) Tswj los ntawm Lub Suab Siv Bluetooth Module thiab Kev Siv Tus Neeg Siv Hluav Taws Xob: 6 Kauj Ruam
Arduino Neeg Hlau Nrog Kev Nyob, Kev Qhia thiab Qib Kev Sib Hloov (Sab Hnub Poob, Sab Hnub Poob, Sab Qaum Teb, Sab Qab Teb) Tswj los ntawm Lub Suab Siv Bluetooth Module thiab Kev Siv Tus Neeg Siv Hluav Taws Xob: Cov lus qhia no piav qhia yuav ua li cas thiaj tsim tau Arduino Robot uas tuaj yeem txav mus raws qhov xav tau (Forward, Backward) , Sab laug, Txoj Cai, Sab Hnub Poob, Sab Hnub Poob, Sab Qaum Teb, Sab Qab Teb) xav tau Kev nrug deb hauv Centimeters siv lub suab hais kom ua. Neeg hlau kuj tseem tuaj yeem txav tau tus kheej
Ua Lub Xaim Hluav Taws Xob los ntawm Kev Siv Cov Khoom Siv Rov Los: 5 Kauj Ruam (nrog Duab)
Ua Lub Xaim Hluav Taws Xob los ntawm Kev Siv Cov Khoom Siv Rov Los: Nyob zoo txhua tus, Txog ib hlis dhau los, Kuv yuav qee qhov pheej yig LED sawb teeb los ntawm Bangood.com. Koj tuaj yeem pom tias cov kab hluav taws xob LED tau siv sab hauv/sab nrauv tsim ntawm lub tsev/vaj thiab lwm yam Kuv tau txiav txim siab ua kom lub teeb saw caj dab rau thaum qhov tshiab
Kev tswj hwm tus kheej ntawm RPM ntawm Lub Cav Siv Lub Tswv Yim Los Ntawm IR Raws Li Tachometer: 5 Cov Kauj Ruam (nrog Duab)
Kev Tswj Tus Kheej ntawm RPM ntawm Lub Cav Siv Lub Tswv Yim Los Ntawm IR Raws Lub Tachometer: Muaj ib txwm xav tau rau kev siv tshuab txheej txheem, ua nws yooj yim/tsis txaus ntseeg. cov txheej txheem rau dej/siv dej rau peb daim av me me.Qhov teeb meem ntawm tsis muaj kab khoom siv tam sim no