Upload File

scienide2.uwaterloo.cascienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/chem350... · per...

  • Home
  • Documents
  • scienide2.uwaterloo.cascienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · per minute before decomposition, ... If the reaction is one-half order with respect to A,
6

Upload: phungkhanh

Post on 10-Jun-2018

219 views

Category:

Documents


0 download

Report

TRANSCRIPT

Page 1: scienide2.uwaterloo.cascienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · per minute before decomposition, ... If the reaction is one-half order with respect to A,
Page 2: scienide2.uwaterloo.cascienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · per minute before decomposition, ... If the reaction is one-half order with respect to A,
Page 3: scienide2.uwaterloo.cascienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · per minute before decomposition, ... If the reaction is one-half order with respect to A,
Page 4: scienide2.uwaterloo.cascienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · per minute before decomposition, ... If the reaction is one-half order with respect to A,
Page 5: scienide2.uwaterloo.cascienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · per minute before decomposition, ... If the reaction is one-half order with respect to A,
Page 6: scienide2.uwaterloo.cascienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · per minute before decomposition, ... If the reaction is one-half order with respect to A,

Q - University of Waterlooscienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/... · 2011. 10. 21. · 1^ \'1.'l t21 (,^nol ,rr1h l: (ryt q-f-vl .t 5,: tr -z g V 7"1 iV ir* =*YoY

Orbital invariant single-reference coupled electron pair ...scienide2.uwaterloo.ca/~rleroy/Pubn/06THEOCHEM_Marcel.pdf · coupled cluster methods that work on massively parallel computers,

Near-Dissociation Expansion Representation of Large ...scienide2.uwaterloo.ca/~rleroy/Pubn/85JMS-Tromp_I2.pdf · Near-Dissociation Expansion Representation of Large Spectroscopic

Periodicity of the Oscillatory Dependence of Diatomic ...scienide2.uwaterloo.ca/~rleroy/Pubn/75CJP-VrscayFCF.pdf · Periodicity of the Oscillatory J Dependence of Diatomic Molecule

Chapter5–!Vibrational!Motion!scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_5.pdfN All$excitedstates$using$operator$technique$ ... Using$this$form$of$the$Hamiltonian$and$the$commutation$relations$we$can$derive$the$eigenvalues$and$

Chem%350:%Statistical%Mechanics…scienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem350... · Winter’2014’Chem%350:%Statistical%Mechanics%and%Chemical%Kinetics’ Chapter’6:’Adiabatic’ReactionDynamics’andTransitionState’Theory’71’

1 ComputerExperiment*12:ElectronCorrelation*in*the*Helium ...scienide2.uwaterloo.ca/~nooijen/Chem-440... · 1 ComputerExperiment*12:ElectronCorrelation*in*the*Helium* Atom* 1.1 *Background*

From Electronic Structure Theory to Simulating Electronic Spectroscopy Marcel Nooijen Anirban Hazra Hannah Chang University of Waterloo Princeton University

- scienide2

" href="https://vdocuments.net/7-nooijenwebsitenew20102011-2011-11-9-tl-i-o-f-wuy-u-vr.html">7 (rscienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/... · 2011. 11. 9. · TL ,/I O' f wu'Y,^ u' vr" va , De"-fr!-"r,'ut t W 4 Wz/-r,{/'C.V" ,tl J//-/,t" I l.ll>

Analytical Energy Gradients for Excited-Statescienide2.uwaterloo.ca/~nooijen/Steom_gradients_preprint.pdf · of the modification of the second-quantized Hamiltonian elementary operator

1 Computer Experiment* 8:* Computational* UV/vis,* IR and ...scienide2.uwaterloo.ca/.../Orca_labs_7_UVVIS_IR_Raman.pdf · Computational+UV/vis,+IRandRamanSpectroscopy+ 1+ 1 Computer

Chapter 13 Cholesky decomposition techniques in electronic ...scienide2.uwaterloo.ca/.../Cholesky_electronic_structure.pdf · Chapter 13 Cholesky decomposition techniques in electronic

Chapter2–!IntrotoMathTechniquesfor!Quantum…scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_2.pdf · Considerproblem$of$vibrating$string$(eg.$guitar,$violin)$ $ $ $

1 Computer Experiment* 15: Computational Coordination ...scienide2.uwaterloo.ca/~nooijen/Chem-440-computational/ORCA_labs... · oriented$modifications$are$known$collectively$as$“ligand$field$theory”$but$we$will$

ESSENTIAL COMPUTER EXPERIMENTSscienide2.uwaterloo.ca/~nooijen/Chem-440-computational/... · 2013-09-10 · InterpretingtheResultsofMOCalculations % % 4% 2 Computer Experiment! 2:

Chapter 2: Internal Energy (U), Work (w), Heat (q ...scienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem254...Winter 2013 Chem 254: Introductory Thermodynamics Chapter 2: Internal

ρ () Tdv$$$$scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_1.pdf · Fall$2014$Chem%356:%Introductory%Quantum%Mechanics$ $8$ $!! Chapter$1$–$Early$Quantum$Phenomena$.....$8$

From Electronic Structure Theory to Simulating Electronic Spectroscopy Marcel Nooijen Anirban Hazra K. R. Shamasundar Hannah Chang University of Waterloo

Adiabatic Reaction Dynamics - scienide2scienide2.uwaterloo.ca/~nooijen/chem450_statmech/... · Adiabatic Reaction Dynamics 15.1 Reaction Kinetics and Rate Constants ... To sinrplify

DeterminingEquilibriumStructures and PotentialEnergy ...scienide2.uwaterloo.ca/~rleroy/Pubn/11Demaison-Chapt6.pdf · accurate potential energy functions spanning the whole potential

Chapter 9: Raoult’s Law, Colligative Properties, Osmosisscienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem254... · Winter 2013 Chem 254: Introductory Thermodynamics Chapter

Chem!356:!Introductory!Quantum!Mechanics - scienide2scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_0.pdf · Problems’and’Solutions’for’McQuarrie’s’Quantum’Chemistry’2nd’Ed.’By’Helen’O

Chapter7b–!ElectronSpinand!Spin4Orbit!Coupling!scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356+pdf/Ch_7b.pdf · Winter’2013’Chem%356:%Introductory%Quantum%Mechanics’ ’

Interpretation of Quantum Mechanics - scienide2scienide2.uwaterloo.ca/~nooijen/website/Previous... · Interpretation of Quantum Mechanics using a density matrix formalism. by Marcel

1 Computer Experiment* 9: Computational*NMR* and*ESR ...scienide2.uwaterloo.ca/~nooijen/Chem-440-computational/ORCA_labs_9_NMR_ESR.pdf1 Computer Experiment* 9: Computational*NMR* and*ESR*

Analytic Morse/long-range potential energy surfaces …scienide2.uwaterloo.ca/~rleroy/Pubn/10JCP_CO2-H2pes.pdfAnalytic Morse/long-range potential energy surfaces and predicted infrared

Fundamentals Equilibrium Thermodynamicsscienide2.uwaterloo.ca/~nooijen/website_new_20_10... · non-equilibrium statistical ... In the following I provide a list of the basic definitions

University of Waterloo - Chapter 7b – Electron Spin …scienide2.uwaterloo.ca/~nooijen/Chem356/Chem+356… · Web viewChem 356: Introductory Quantum Mechanics 96 Chapter 7b –

f-scienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/Chem440_quantum/... · .10 ) : a? -! '+ =b ( ( ' ( / ( ( ):

Internally Contracted Multireference Coupled Cluster ...scienide2.uwaterloo.ca/~nooijen/website/research/MRCC.pdf · Internally Contracted Multireference Coupled Cluster Theory. Computer

Il I -1-i Sk=A- S/.L a - --dA94-4-4f--c,-Zscienide2.uwaterloo.ca/~nooijen/website_new_20_10_2011/...I l I I I i-1-Sk=A- S/.L a - --dA94-4-4f--c,-Z L r-r. ci _r.r__ _-// / -- r o ,FF_Va_x

University of Waterlooscienide2.uwaterloo.ca/~nooijen/Chem356/Lecture_notes_9.pdf · Created Date: 10/20/2010 9:57:40 AM

Infrared signatures for isomerization and melting in ...scienide2.uwaterloo.ca/~rleroy/Pubn/91JCP-IRsignature.pdf · Infrared signatures for isomerization and melting in inhomogeneous

High Accuracy Local Correlation Methods: Computer Aided ...scienide2.uwaterloo.ca/~nooijen/website/research/LOCAL.pdf · Relativistic Douglas-Kroll and 4-component Fock-Dirac in UTchem