دانلود کتاب راهنما و آموزش نرم افزار گوسین نوشته فورسمن ویرایش 3 + 750 نمونه فایل

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  • نویسنده: James B. Foresman , AEleen Frisch
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توضیحات

دانلود کتاب راهنما و آموزش نرم افزار گوسین نوشته فورسمن ویرایش 3 + 750 نمونه فایل

کتاب راهنمای برنامه نویسی و کار با نرم افزار گوسین نوشته و تالیف فورسمن و فریش ویرایش 3 سوم با عنوان  Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian 3nd Edition از بهترین کتاب های تخصصی و مرجع آموزش گوسین همراه با فایل های و نمونه مثال های تمرین های هر بخش با مشخصات زیر دانلود نمایید.

این کتاب توسط James B. Foresman, AEleen Frisch تالیف و نوشته شده شده است. که به بررسی شیمی با روش های ساختار الکترونیکی با استفاده از نرم افزار گوسین می پردازد.

مشخصات کتاب 

  • عنوان کتاب: Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian 
  • فرمت فایل: PDF  و رنگی
  • حجم فایل فشرده: 41.9 مگابایت
  • زبان نوشتاری: انگلیسی
  • ویرایش: 3 +754 فایل و مثال های ورودی نرم افزار از مثال و تمرین  هر بخش از کتاب
  • نویسنده:  James B. Foresman , AEleen Frisch 
  • تعداد صفحات: 546 صفحه 
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فهرست مطالب و عناوین بخش های کتاب آموزش و راهنمای نرم افزارگوسین ویرایش سوم

Chapter 1 Using Computations in Chemical Research

molecules

videos & enlarged images

cvd images

TEXT DISCUSSION

basis function types

2,6-DMPNP

3,5-DMPNP

fluoroketone compound

p-nitrophenol

explicit water molecules

ONIOM regions

EXAMPLE 1.1: MOLECULAR STRUCTURE OF FOOF

FOOF

Chapter 2 Getting Started with Calculations

molecules

videos & enlarged images

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TEXT DISCUSSION

closed vs. open shell orbital occupancies

formaldehyde HOMO

formaldehyde LUMO

GaussView atomic charge display

WebMO MO display

EXAMPLE 2.1: FORMALDEHYDE ENERGY, MOLECULAR ORBITALS & ATOMIC CHARGES

formaldehyde

HOMO & LUMO of formaldehyde and ethylene

EXAMPLE 2.2: COMPARING FORMALDEHYDE AND ACETONE

acetone

formaldehyde

dipole moment vectors: formaldehyde and acetone

EXAMPLE 2.3: 1,2-DICHLORO-1,2-DIFLUOROETHANE CONFORMER ENERGIES

1,2-dichloro-1,2-difluoroethane

dipole moment vector: RR form of 1,2-dichloro-1,2-difluoroethane

stereoisomers of 1,2-dichloro-1,2-difluoroethane

EXAMPLE 2.4: COMPARING CANONICAL & BIORTHOGONALIZED ORBITALS

iron oxide cation

singly-occupied MOs in 3 substituted ethene radicals

EXAMPLE 2.5: SPIN POLARIZATION IN HETEROSUBSTITUTED ETHENE RADICALS

ethene

singly-occupied MOs in 5 substituted ethene radicals

EXAMPLE 2.6: FORMALDEHYDE OPTIMIZATION & FREQUENCY CALCULATION

formaldehyde

EXAMPLE 2.7: CLEANING VS. OPTIMIZING ANILINE

α-tocopherol

aniline

GV’s Dihedral Angle SmartSlide

EXAMPLE 2.8: ACETALDEHYDE/OXIRANE ISOMERIZATION ENERGY

acetaldehyde

ethylene oxide

EXAMPLE 2.9: QM:QM CALCULATIONS ON TWO VITAMIN E STRUCTURES

α-tocopherol

DHBF

EXERCISE 2.1: COMPARING ETHYLENE AND FORMALDEHYDE

ethylene

formaldehyde

EXERCISE 2.2: OPTIMIZING CHROMIUM HEXACARBONYL

chromium hexacarbonyl

EXERCISE 2.3: ATOMIC CHARGE ANALYSIS FOR DIZINCOCENE

dizincocene

EXERCISE 2.4: COMPARING ETHYLENE AND FLUOROETHYLENE

fluoroethylene

EXERCISE 2.5: TWO MORE HETEROSUBSTITUTED ETHENE RADICALS

allyl radical

vinoxy radical

EXERCISE 2.6: THE GROUND STATE OF O2

oxygen molecule

EXERCISE 2.7: ONIOM CALCULATIONS ON VITAMIN E-RELATED MOLECULES

DHBF

ADVANCED EXAMPLE 2.10: OXYGEN STABILITY CALCULATIONS

oxygen molecule

ADVANCED EXERCISE 2.8: OZONE WAVEFUNCTION STABILITYON STABILITY

ozone

ADVANCED EXERCISE 2.9: BOND ENTHALPIES OF SECOND AND THIRD ROW HYDRIDES

electrostatic potential-mapped isodensities for hydride compounds

ADVANCED EXERCISE 2.10: BUTANE ENTHALPY OF ISOMERIZATION

butane

ADVANCED EXERCISE 2.11: MALONALDEHYDE OPTIMIZATION

malonaldehyde

ADVANCED EXERCISE 2.12: THE PO BOND LENGTH: THE BASIS SET LIMIT

phosophorus monoxide

ADVANCED EXERCISE 2.14: CPU USAGE BY PROBLEM SIZE

alanine

Chapter 3 Geometry Optimizations

molecules

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TEXT DISCUSSION

ferrocene

EXAMPLE 3.1: OPTIMIZING DECAMETHYLZINCOCENENE

decamethyldizincocene

decamethylzincocene

zincocene

Optimization of η1η5 decamethylzincocene

Optimization of η5η5 decamethylzincocene (D5d)

molecules in the vinyl series

EXAMPLE 3.2: OPTIMIZING COBALT(III) ACETYLACETONATE

cobalt (III) acetylacetonate

EXAMPLE 3.3: LOCATING A TRANSITION STRUCTURE WITH QST2

hydrogen molecule

silane

silylene

EXAMPLE 3.4: TRANSITION STRUCTURE FOR VINYL AZIDE DECOMPOSITION

3-fluoropropene

acetonitrile

fluoropropene

vinyl azide

EXAMPLE 3.5: EXPLORING THE C3H5F POTENTIAL ENERGY SURFACE

fluoropropene

isomers of 1-fluoropropene

normal mode corresponding to imaginary frequency: cis-trans interconversion

TS between cis and trans isomers of 1-fluoropropene

1-fluoropropene cis-trans TS imaginary frequency

trans 1-fluoropropene (CCCH=180) imaginary frequency

EXAMPLE 3.6: AZIDE DECOMPOSITION: CONCERTED vs. STEPWISE MECHANISMS

dimethylimine

isopropylazide

nitrogen molecule

vinyl azide decomposition QST3 TS optimization

EXERCISE 3.1: COMPARING STRUCTURES IN THE VINYL SERIES

ethylene

fluoroethylene

propene

vinyl alcohol

vinyl amine

vinyl chloride

characterizing planar vinyl amine

EXERCISE 3.2: COMPARING C60O ISOMERS

buckminsterfullerene oxide

EXERCISE 3.3: LOCATING A TRANSITION STRUCTURE ON THE GeH4 PES

GeH2

germane

germanium dioxide

hydrogen molecule

EXERCISE 3.4: MODELING HYDROGEN SHIFTS IN C3H5F

fluoropropene

completed QST3 input setup

fluoropropene compounds involved in 1,3 hydrogen shift

GaussView connection editor

normal mode corresponding to imaginary frequency: 1,3 hydrogen shift reaction

ADVANCED EXAMPLE 3.7: APPROACHES TO THE ACETALDEHYDE-VINYL ALCOHOL TS

acetic acid imaginary frequency

ADVANCED EXERCISE 3.5: PROTONATION AND PROTON TRANSFERS IN ALLENES

1,1,3,3-tetramethyl-2-propenyl cation

1,1,3,3-tetramethylallene

1,1,3,3-tetramethylallyl cation

final energetic results: allenes study

ADVANCED EXERCISE 3.6: PERIODIC TRENDS IN TRANSITION METAL COMPLEXES

chromium hexacarbonyl

molybdenum hexacarbonyl

tungsten hexacarbonyl

ADVANCED EXERCISE 3.7: HCO(CO)4 ISOMERS

hydridocobalt tetracarbonyl

ADVANCED EXERCISE 3.8: OPTIMIZING THE BOND LENGTH OF HF

hydrogen fluoride

ADVANCED EXERCISE 3.9: SEARCHING FOR A SYMMETRIC MINIMUM

decamethylzincocene

Chapter 4 Predicting Chemical Properties

molecules

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TEXT DISCUSSION

contents of various Gaussian-n test sets

EXAMPLE 4.1: IR SPECTRUM OF FORMALDEHYDE; RAMAN SPECTRUM OF BENZENE

formaldehyde

Vibrational modes for formaldehyde

EXAMPLE 4.2: DETECTING C60 IN INTERSTELLAR SPACE

buckminsterfullerene

EXAMPLE 4.3: RAMAN CRIME SOLVING: IDENTIFYING SUBSTANCES ON CURRENCY

benzocaine

cocaine

ring structure of cocaine

EXAMPLE 4.4: SUBSTITUTING DEUTERIUM IN FORMALDEHYDE

formaldehyde

EXAMPLE 4.5: THERMOCHEMISTRY CALCULATIONS ON SMALL MOLECULES

ammonia

benzene

carbon nitride

chlorine molecule

cyanide

EXAMPLE 4.6: USING AND EVALUATING HIGH ACCURACY MODEL CHEMISTRIES

ammonia

benzene

carbon nitride

chlorine molecule

cyanide

methane

tetramethylsilane (TMS)

EXAMPLE 4.7: 13C NMR EXTREMES: METHANE, BENZENE, METHYL CATION

benzene

methane

methyl cation

EXAMPLE 4.8: TRIMETHYLPENTANEDIOL 13C SPECTRUM

2,2,4-trimethyl-1,3-pentanediol

EXERCISE 4.1: FREQUENCIES OF STRAINED HYDROCARBONS

bicyclohexene

bicyclopentane

cyclobutene

pentaprismane

prismane

propellane

EXERCISE 4.2: CARBONYL STRETCH BY SUBSTITUENT

acetaldehyde

acetone

acetyl chloride

acrolein

formaldehyde

formamide

methyl acetate

Carbonyl stretch by substituent

EXERCISE 4.3: ISOTOPE SUBSTITUTION EFFECTS ON BENZENE’S RAMAN SPECTRUM

benzene

Benzene normal modes: normal vs. deuterated

EXERCISE 4.4: NMR PROPERTIES OF ALKANES, ALKENES AND ALKYNES

2-butene

2-butyne

butane

EXERCISE 4.5: 13C SHIFTS IN NITROANILINES: A SURPRISE DEVIATION FROM ADDITIVITY

2-nitroaniline

alanine

EXERCISE 4.6: THE 13C NMR SPECTRUM OF PROPELLANE

propellane

EXERCISE 4.7: AZULENE/NAPHTHALENE HEAT OF ISOMERIZATION WITH CBS-QB3

azulene

naphthalene

EXERCISE 4.8: COST AND ACCURACY OF CBS-QB3 vs. G3/G4: BENZENE HEAT OF COMBUSTION

benzene

EXERCISE 4.9: C60O ISOMERS REVISITED

buckminsterfullerene oxide

EXERCISE 4.10: PROTON NMR OF CHLOROCYCLOHEXANE CONFORMATIONS

chlorocyclohexane

ADVANCED EXAMPLE 4.9: RAMAN SPECTRA OF SMALL WATER CLUSTERS 1

water clusters

ADVANCED EXERCISE 4.11: RAMAN SPECTRA OF SMALL WATER CLUSTERS 2

water clusters

raman intensities for water clusters

OH stretching mode in small water cluster

ADVANCED EXERCISE 4.12: FORMALDEHYDE ANHARMONIC FREQUENCY ANALYSIS

formaldehyde

ADVANCED EXERCISE 4.13: ANHARMONIC ANALYSIS OF CARBONYL STRETCH

acetaldehyde

acetone

acetyl chloride

acrolein

formamide

methyl acetate

ADVANCED EXERCISE 4.14: PREDICTING NONLINEAR OPTICAL PROPERTIES

acetonitrile

methyl chloride

methyl fluoride

ADVANCED EXERCISE 4.15: PREDICTING GAMMA FOR POLYACETYLENES

polyacetylene

gamma predictions in polyacetylenes

ADVANCED EXAMPLE 4.10: THE WAVEFUNCTION FOR THE CN CATION

carbon nitride

cyanide

Chapter 5 Modeling Chemistry in Solution

molecules

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TEXT DISCUSSION

comparing cavity shapes

explicit water molecules near a protein

molecular cavity for solvation calculation

EXAMPLE 5.1: METHYL LACTATE CONFORMERS IN METHANOL

methyl lactate

EXAMPLE 5.2: FORMALDEHYDE IR SPECTRUM IN ACETONITRILE

formaldehyde

EXAMPLE 5.3: VITAMIN E OXIDATION MODEL IN SOLUTION

α-tocopherol

DHBF

EXAMPLE 5.4: FREE ENERGY OF SOLVATION FOR ACETIC ACID IN CHLOROFORM

acetic acid

EXERCISE 5.1: FORMALDEHYDE FREQUENCIES IN CYCLOHEXANE

formaldehyde

EXERCISE 5.2: FURFURALDEHYDE CONFORMERS IN VARIOUS SOLVENTS

furfuraldehyde

EXERCISE 5.3: METHYL LACTATE IN WATER

methyl lactate

EXERCISE 5.4: A MENSHUTKIN REACTION

ammonia

methyl chloride

methyl fluoride

adjusting the dihedral angle

modifying a dihedral angle

EXERCISE 5.5: COMPARING FREE ENERGIES OF SOLVATION

acetic acid

benzamide

benzene

ethane hexafluoride

propene

urea

ADVANCED EXAMPLE 5.5: METHYL ACETATE HYDROLYSIS WITH EXPLICIT WATERS

methyl acetate

ADVANCED EXAMPLE 5.6: THE COMPONENTS OF FREE ENERGIES IN SOLUTION

methyl acetate

Chapter 6 Studying Reaction Mechanisms

molecules

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EXAMPLE 6.1: DIELS-ALDER REGIOSELECTIVITY

1-methoxy-1,3-butadiene

acrylonitrile

MOs involved in a diehls-alder reaction

EXAMPLE 6.2: REACTIVITY OF Al5O4

Al5O4 anion

MOs of Al5O4–

EXAMPLE 6.3: INDANE AND TETRALIN

indane

tetralin

GaussView atom list editor

EXAMPLE 6.4: ROTATIONAL ISOMERIZATION IN ALLYL CATION

allyl cation

allyl cation rotational isomerization TS

EXAMPLE 6.5: SCAN CALCULATIONS: ROTATIONAL ISOMERIZATIONN

n-methyl-(2-nitrovinyl) amine

PES scan of n-methyl-(2-nitrovinyl)amine

EXAMPLE 6.6: BOND DISSOCIATION IN METHANE

methane

HOMO for stretched methane: restricted vs. unrestricted

EXAMPLE 6.7: STUDYING THE H2CO POTENTIAL ENERGY SURFACE

carbon monoxide

formaldehyde

hydrogen molecule

hydroxycarbene

EXAMPLE 6.8: CO2 ENTHALPY OF FORMATION

carbon dioxide

methane

EXAMPLE 6.9: TESTING HESS’S LAW

ethane

EXERCISE 6.1: ELECTRON DENSITIES OF SUBSTITUTED BENZENES

chlorobenzene

nitrobenzene

EXERCISE 6.2: ROTATIONAL BARRIERS

acetophenone

frozen dihedral angles

EXERCISE 6.3: THE H2CO POTENTIAL ENERGY SURFACE

formaldehyde

hydroxycarbene

EXERCISE 6.4: THE SILICON CATION + SILANE POTENTIAL ENERGY SURFACE

silane

the silicon cation + silane PES

Si+ + Silane hydrogen elimination reaction

EXERCISE 6.5: ISODESMIC REACTIONS

acetone

acetyl chloride

acetyl fluoride

EXERCISE 6.6: HEAT OF FORMATION FOR TETRAFLUOROSILANEN

tetrafluorosilane

ADVANCED EXERCISE 6.7: ETHYL ACETATE HYDROLYSIS REVISITED

methyl acetate

QST3 optimization input: BAC2 mechanism

QST3 optimization input: BAL2 mechanism

ADVANCED EXAMPLE 6.10: THE O3 POTENTIAL ENERGY SURFACE

ozone

ADVANCED EXERCISE 6.8: STUDYING KETO-ENOL TAUTOMERISM

2-hydroxypyridine

2-pyridone

Keto-enol tautomerization of 2-pyridone and 2-hydroxypyridine

ADVANCED EXAMPLE 6.11: A SIMPLE SN2 REACTION

methyl chloride

methyl fluoride

An SN2 reaction

IRC from an SN2 reaction

ADVANCED EXERCISE 6.9: LEAVING GROUP EFFECTS IN ETHYL HALIDE SN2 REACTIONS

acetate anion

ethyl acetate

ethyl bromide

ethyl chloride

Chapter 7 Predicting Spectra

molecules

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TEXT DISCUSSION

three boltzmann distributions

EXAMPLE 7.1: NMR SHIELDING SUBSTITUENT EFFECTS IN SUBSTITUTED ACETYLENES

acetylene

fluoroacetylene

EXAMPLE 7.2: SPIN-SPIN COUPLING CONSTANTS

cyclopropane

ethylene oxide

EXAMPLE 7.3: ABSOLUTE CONFIGURATION OF CAMPHOR

camphor

chiral centers in camphor

EXAMPLE 7.4: VCD SPECTRUM OF DESFLURANE

desflurane

conformations of desflurane

desflurane

desflurance scan setup

desflurance scan results

EXAMPLE 7.5: OBSERVING α-PINENE EPOXIDATION WITH ROA

2,3-pinanediol

α-pinene

α-pinene oxide

EXAMPLE 7.6: EPICHLORHYDRIN ROA SPECTRUM: GAS PHASE VS. CYCLOHEXANE

epichlorohydrin

EXAMPLE 7.7: MODELING ROA SPECTRA IN WATER

methyl-α-D-glucose

EXAMPLE 7.8: OPTICAL ROTATIONS: SUBSTITUTED OXIRANES

fluorooxirane

methyloxirane

EXERCISE 7.1: NMR SHIELDING TENSORS: SUBSTITUENT EFFECTS

chloroacetylene

cyanoacetylene

ethenyl-acetylene

methylacetylene

nitroacetylene

silylacetylene

trimethylsilane-acetylene

EXAMPLE 7.2: SPIN-SPIN COUPLING CONSTANTS

cyclopropane

ethylene oxide

EXAMPLE 7.3: ABSOLUTE CONFIGURATION OF CAMPHOR

camphor

EXAMPLE 7.4: VCD SPECTRUM OF DESFLURANE

desflurane

EXAMPLE 7.5: OBSERVING α-PINENE EPOXIDATION WITH ROA

2,3-pinanediol

α-pinene

α-pinene oxide

EXAMPLE 7.6: EPICHLORHYDRIN ROA SPECTRUM: GAS PHASE VS. CYCLOHEXANE

epichlorohydrin

EXAMPLE 7.7: MODELING ROA SPECTRA IN WATER

methyl-α-D-glucose

EXAMPLE 7.8: OPTICAL ROTATIONS: SUBSTITUTED OXIRANES

fluorooxirane

methyloxirane

EXERCISE 7.1: NMR SHIELDING TENSORS: SUBSTITUENT EFFECTS

chloroacetylene

cyanoacetylene

ethenyl-acetylene

methylacetylene

nitroacetylene

silylacetylene

trimethylsilane-acetylene

EXERCISE 7.2: SPIN-SPIN COUPLING CONSTANTS: THREE MEMBERED RING SYSTEMS

aziridine

propellane

silirane

thiirane

EXERCISE 7.3: SPIN-SPIN COUPLING CONSTANTS: HIGHLY STRAINED SYSTEMS

bicyclobutane

highly strained systems

EXERCISE 7.4: ABSOLUTE CONFIGURATION OF FENCHONE

fenchone

EXERCISE 7.5: DISTINGUISHING PRODUCTS WITH VCD

3-oxabicyclo[4.3.1]decane-2,8-dione

EXERCISE 7.6: (R)-3-METHYLCYCLOHEXANONE VCD SPECTRUM

3-methylcyclohexanone

EXERCISE 7.7: α-PINENE OXIDE CONFORMATIONS

α-pinene oxide

EXERCISE 7.8: CONFORMATION ELUCIDATION OF A CHIRAL DRUG

aeroplysinin-1

aeroplysinin-1 1S,6R ROA spectrum

aeroplysinin-1 1R,6R ROA spectrum

aeroplysinin-1 scan 1 setup

aeroplysinin-1 scan 2 setup

comparing distribution cutoffs

EXERCISE 7.9: EPICHLORHYDRIN ROA SPECTRUM IN ACETONITRILE

epichlorohydrin

EXERCISE 7.10: LACTAMIDE ROA SPECTRUM IN WATER

lactamide

EXERCISE 7.11: INDUCED CHIRALITY: CAMPHOR VCD SPECTRUM IN CHLOROFORM

camphor

chloroform

EXERCISE 7.12: OPTICAL ROTATIONS: SUBSTITUTED OXIRANES

2-chlorooxirane

2-ethynyloxirane

chloroform

oxirane-2-carbonitrile

optical rotation results: substituted oxiranes

EXERCISE 7.13: SOLVENT EFFECTS ON ORD: S-EPICHLOROHYDRON

epichlorohydrin

ADVANCED EXAMPLE 7.9: 1,1-DIFLUOROPROP-2-YNYL RADICAL

1,1-difluoroprop-2-ynyl radical

1,1-difluoroprop-2-ynyl radical

ADVANCED EXERCISE 7.14: PROP-2-YNYL RADICAL HYPERFINE COUPLING

prop-2-ynyl radical

ADVANCED EXERCISE 7.15: CF+ IN INTERSTELLAR SPACE

carbon monofluoride cation

ADVANCED EXERCISE 7.16: HYPERFINE COUPLING CONSTANTS: ARSENIC COMPOUNDS

arsenic dihydride

arsenic dioxide

arsinite

Chapter 8 Modeling Excited States

molecules

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TEXT DISCUSSION

active space for π→π* transition

active space for bond breaking

MOs in benzene

normalized radial probability distributions for hydrogen atom

vibration states and excited state transitions

EXAMPLE 8.1: BENZENE EXCITATION ENERGIES

benzene

EXAMPLE 8.2: DYES FOR SOLAR CELLS

DSSC device dye

HOMO & LUMO for model DSSC dye

EXAMPLE 8.3: EXCITED STATES OF V(H2O)6

hexaaquavanadium

electron density differences in hexaaquavanadium (II) dication

NTOs in hexaaquavanadium (II) dication

EXAMPLE 8.4: TITANIUM OXIDE EXCITED STATES

titanium oxide

EXAMPLE 8.5: PLUMERICIN ECD

plumericin

plumericin ECD

EXAMPLE 8.6: DMABN EXCITED STATE GEOMETRY

DMABN

DMABN MOs: gas phase

EXERCISE 8.1: MODELING DYES FOR SOLAR CELLS

DSSC device dye

electron density difference: plotted and mapped isosurfaces

MOs for first excited state

EXERCISE 8.2: EXCITED STATES OF VANADIUM-WATER COMPLEXES

hexaaquavanadium

EXERCISE 8.3: HIGH ACCURACY EXCITED STATES: TITANIUM OXIDE

titanium oxide

titanium oxide excited states

EXERCISE 8.4: ECD RESULTS ANALYZED IN CONJUNCTION WITH VCD AND OR

plumericin

EXERCISE 8.5: DMABM EXCITED STATE GEOMETRY IN SOLUTION

DMABN (dimethylamino-benzonitrile)

DMABN MOs: solution

EXERCISE 8.6: MODELING FLUORESCENCE OF NANOFIBERS

quaterphenyl

quaterphenyl-4-amine

quaterphenyl-4,4-diamine

ADVANCED EXAMPLE 8.7: FRANCK-CONDON ANALYSIS: A UV ABSORPTION SPECTRUM

diphenylbutadiene (DPB)

ADVANCED EXERCISE 8.7: FRANCK-CONDON ANALYSIS: ACROLEIN

acrolein

acrolein MOs

MOs of DBP

ADVANCED EXERCISE 8.8: ABSORPTION SPECTRUM OF ANOTHER DIPHENYL COMPOUND

diphenyloctatraene (DPO)

ADVANCED EXAMPLE 8.8: STUDYING FLUORESCENCE IN COUMARIN 153

coumarin 153

ADVANCED EXERCISE 8.9: ACETALDEHYDE ABSORPTION AND EMISSION

acetaldehyde

ADVANCED EXERCISE 8.10: COUMARIN 153 EMISSION IN DMSO

coumarin 153

ADVANCED EXERCISE 8.11: ACTIVE SPACE FOR BENZENE

benzene

active space for benzene

ADVANCED EXAMPLE 8.8: BENZENE CASSCF SINGLE POINT ENERGY CALCULATION

benzene

coumarin 153 MOs

ADVANCED EXERCISE 8.12: CASSCF STUDY OF BENZENE→BENZVALENE

benzene

benzvalene

RASSCF active space

preliminary scan for conical intersection search

structure adjustment for benzvalene optimization

TS joining the conical intersection and benzvalene

ADVANCED EXERCISE 8.13: RASSCF STUDY OF CYCLOPENTADIENE EXCITED STATES

cyclopentadiene

Chapter 9 Advanced Modeling Techniques

molecules

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TEXT DISCUSSION

PDB search query refinement

PDB entry description

GaussView PDB file warning

MolProbity output

TUTORIAL: PREPARING A GAUSSIAN INPUT FILE FOR GFP

green fluoroscent protein (GFP)

comparing water placement: PDB file vs. dowser

terminating the HIS residue

EXAMPLE 9.1: THE GEOMETRY OF METAL HEXAFLUORIDE COMPOUNDS

iridium hexafluoride

platinum hexafluoride

tungsten hexafluoride

EXAMPLE 9.2: 17O NMR CHEMICAL SHIFTS IN TRANSITION METAL OXO COMPLEXES

chromium tetraoxide dianion

molybdenum tetraoxide dianion

tungsten tetraoxide dianion

EXAMPLE 9.3: MODELING METHANE DIMER

methane dimer

methane dimer PES

EXAMPLE 9.4: MODELING PHENOL DIMER

phenol dimer

EXAMPLE 9.5: NITROGEN MOLECULE AND NITROGEN DIANION

nitrogen dianion

nitrogen molecule

EXAMPLE 9.6: A REACTION INVOLVING RADICAL SPECIES

ethylene

methyl radical

propyl radical

EXAMPLE 9.7: MODELING ANTIFERROMAGNETISM IN FERREDOXINS

FeS(SCH3)2 anion dimer (ferredoxin model)

EXAMPLE 9.8: SCANNING THE POTENTIAL ENERGY SURFACE OF 2,6-PYRIDYNE

didehydropyridine

EXERCISE 9.1: M-F BOND LENGTHS IN METAL HEXAFLUORIDE COMPOUNDS

iridium hexafluoride

platinum hexafluoride

tungsten hexafluoride

EXERCISE 9.2: 17O NMR CHEMICAL SHIFTS IN TRANSITION METAL OXO COMPLEXES

iron tetraoxide

osmium tetraoxide

permanganate

rhenate

ruthenium tetraoxide

technetate

EXERCISE 9.3: COUNTERPOISE CORRECTIONS: METHANE DIMER

methane dimer

methane dimer PES: considering counterpoise corrections

EXERCISE 9.4: STUDYING PHENOL DIMER WITH 6–311+G(2d,p)

phenol dimer

EXERCISE 9.5: OXYGEN MOLECULE AND OXYGEN DICATION

oxygen molecule

EXERCISE 9.6: METHYL RADICAL ADDITION TO CYANOETHENE

cyanobutane radical

cyanoethene

methyl radical

EXERCISE 9.8: MODELING THE BIRADICAL 2,6-PYRIDYNE

didehydropyridine

2,6-pyridyne active space

2,6-pyridyne PES scans

CAS orbitals for 2,6-pyridyne

Chapter 10 The Theoretical Background

molecules

cvd images

additional discussions

The Schrödinger Equation

The Born-Oppenheimer Approximation

EXERCISE 10.1: CALCULATION OF THE HARTREE-FOCK ENERGY

water

Full vs. Limited Configuration Interaction

EXERCISE 10.2: SIZE CONSISTENCY: HELIUM ATOM CLUSTER

septahelium

Møller-Plesset Perturbation Theory

EXERCISE 10.3: CORRELATION ENERGIES OF A WATER MOLECULE

water

EXERCISE 10.4: PROTON AFFINITY OF METHYL ANION

methane

methyl anion

EXERCISE 10.5: HCN GEOMETRY AND FREQUENCIES

hydrogen cyanide

The Forms of DFT Functionals

EXERCISE 10.6: ARGON DIMER BINDING ENERGY

argon dimer

argon dimer binding energy

EXERCISE 10.7: COMPARING INTEGRATION GRIDS

aluminum phosphide

silicon hydride

Si5H12 and Al4P4

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