question

strictly a quantum mechanical concept/ intrinsic angular momentum possessed by elementary particles

answer

spin

question

determines the z component of the electron orbital angular momentum

answer

spin quantum numbers (Ms) (2S+1)

question

alpha: Y^1/2 1/2 beta: Y^-1/2 1/2

answer

spin eigenfunctions

question

sigma

answer

spin variable

question

half integer spin/ electrons, protons, neutrons 35C/ described by antisymmetric wavefunctions

answer

fermion

question

full integer spin/ photon

answer

boson

question

all electronic wavefunctions must be antisymmetric under the exchange of any two electrons

answer

sixth postulate of QM

question

no two identical fermions can occupy the same quantum state simultaneously

answer

Pauli exclusion principle

question

When the labels of two identical fermions are exchanged, the total wavefunction changes sign

answer

Pauli principle

question

one-electron wavefunctions/ normalized

answer

spin orbital

question

represents antisymmetric wavefunctions Y(1,2,.. N) = 1/(N^.5) Matrix

answer

Slater determinant

question

determines ground-state energy using variational method and a trial function of the form Wavefunction(r1,r2)= trialfunction(r1,r2) Missing correlation energy

answer

Hartree-Fock method

question

used to solve Hartree-Fock equations

answer

self-consistent field metod

question

^H1(r1)

answer

effective one-electron Hamiltonian operator

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Ei* / ionization energy of the electron from the ith orbital

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Koopman's theorem

question

^Fi

answer

Fock operator

question

self-consistent orbitals

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Hartree-Fock orbitals

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The difference between the true total energy and the Hartree-Fock limit

answer

correlation energy

question

gives the subshells that are occupied and how many electrons are in which orbital

answer

electron configuration

question

method of providing more detailed information on the electronic state in an atom in a form of an atomic term symbol

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Russell-Sounders coupling

question

J=L+S

answer

total angular momentum quantum number

question

L s=0, p=1, d=2...

answer

total orbital angular momentum quantum number

question

S

answer

total spin angular momentum quantum number

question

2S+1 then L then Jsubscript

answer

atomic term symbol

question

2S+1

answer

spin multiplicity

question

largest value of S is the most stable if S is same, then largest L value is most stable

answer

Hund's rules

question

a set of Ml and Ms values for each electron of an atom

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microstate

question

splitting of spectral lines of atoms due to electron spin

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fine splitting

question

weak magnetic interaction of the particle spin and the orbital motion

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spin-orbit coupling

question

increased spectral complexity caused by the spin-orbit coupling

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fine structure

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G!/ (N!(G-N)!) N- electrons G- orbitals

answer

number of possible orbitals(eqn)

question

assumption that the motion of atomic nuclei(which are fixed) and electrons in a molecule can be separated drops two kinetic energy terms in the expression for the Hamiltonian

answer

Born-Oppenheimer approximation

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curve for nuclear motion, includes the electronic energy and the internuclear repulsion

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potential energy curve( or surface)

question

method to describe the bonding properties of molecules in a form of orbitals(electron wavefunctions) distributed over the whole molecule

answer

Molecular Orbital Theory

question

mathematical function describing the wave-like behavior of an electron in a molecule

answer

molecular orbitals

question

technique for calculating molecular orbitals

answer

linear combination of atomic orbitals(LCAO)

question

S product of orbitals located on different atoms

answer

overlap integral

question

J

answer

Coulomb integral

question

u responsible for the existence of the chemical bond in H2+

answer

exchange integral(resonance integral)

question

pos

answer

bonding orbital

question

negative

answer

antibonding orbital

question

qualitative descriptive tool explaining chemical bonding in molecules

answer

molecular energy level diagram

question

odd

answer

ungerade (u)

question

even

answer

gerade (g)

question

molecules comprised of two atoms

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diatomic

question

only paired electrons

answer

diamagnetic

question

has at least one unpaired electron

answer

paramagnetic

question

describes bond length/strength (Bonding-antibonding)/2

answer

bond order

question

the ionization energy required to eject an electron from a molecule(direct measurement of how strongly electrons are bound within a molecule)

answer

photoelectron spectroscopy

question

designates the electronic state of a molecule

answer

molecular term symbol

question

used in atomic and molecular calculations not affected by refinements in constants

answer

atomic units

question

(r1-r2) doesn't allow for schrodinger equation of He to be solved

answer

interelectronic repulsion

question

best for combining system of comparable weighting wave function is modified

answer

variational principle

question

each electron partially screens the nucleus from the other (Z>2) net positive charge felt by an electron from the nucleus

answer

effective nuclear charge

question

Hij and Sij

answer

matrix elements

question

Hij

answer

Coulomb integral

question

Sij

answer

resonance integral

question

a trial function that depends linearly on variational parameters that leads to this

answer

secular determinant

question

used to solve secular determinant the smaller value solution is the variational approximation for the ground-state energy

answer

secular equation

question

uses general and suitable trial functions that are not the same as Hydrogen wavefunction radial part of this does not have nodes

answer

Slater orbitals

question

method for continuously improving a previously obtained approximate solution to a problem Split Hamiltonian into a simple, solvable part and a piece we don't know how to solve

answer

Perturbation theory

question

^H(0) Hamiltonian that can be solved

answer

unperturbed Hamiltonian operator

question

a minor correction of the previous operator to fit the new system

answer

perturbation

question

E=E(0) + E(1)

answer

energy through first order perturbation theory

question

result of mixing atomic orbitals

answer

hybrid orbitals

question

S: 100/(1+y) P:100y/(1+y)

answer

equation for character of hybrid orbitals

question

plot of the energy of a molecular orbital as a function of molecular geometry

answer

Walsh correlation diagrams

question

applied to conjugated and aromatic hydrocarbons

answer

Huckel Theory

question

that pi electrons are moving in a fixed, effective electrostatic potential due to the electrons in the sigma framework

answer

pi-electron approximation

question

the xy plane sp2 hybrid orbitals of C and S orbitals of H

answer

sigma-bond framework

question

the matrix that shows bonding in hydrocarbons

answer

Huckel assumptions

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