Hunter Lanier

Dr. Johnson
November 6
th
2013
Quantum Chemistry Research Paer
Quantum chemistry is the stu!y o" #uantum mechanics bein$ a%ie! to
chemistry. &ou stu!y on the subatomic %eve% o" an atom in vast !etai%. "rom the %acement
an! ener$y o" an e%ectron in the e%ectron c%ou!' as (e%% as the other ob)ects in an atom.
Comoun!s are not (i!e%y use! in #uantum chemistry. Quantum chemistry is (i!e%y an!
rimari%y *chr+!in$er,s e#uation- .ohr mo!e%s- #uantum mo!e%s an! /he Hami%tonian
e#uation.
0n #uantum chemistry there are t(o tyes o" mo!e%s use in "in!in$ e%ectron
%acement. Quantum mo!e%s an! bohr mo!e%s. /here are many !i""erences bet(een the
t(o most%y !ue to ho( they vie( e%ectrons !i""erent%y. Quantum mo!e%s use e%ectrons as
i" they are ener$y (aves as (here bohr mo!e%s use e%ectrons as artia%s in orbit (ith the
nuc%ei o" the atom. 0n both you can ca%cu%ate the various roerties o" e%ectrons such as
%ocation an! the 1inetic ener$y. *chr+!in$er,s e#uation 2H 34 5 is use! in Quantum
mo!e%s it is use! to "in! the ener$y o" the system. .ut this !oesn,t a%(ays (or1 i" you
s#uare the (ave%en$th 2 5 then you can "in! the roabi%ity o" "in!in$ the ener$y o" the
e%ectron.
.ohr mo!e%s are use! "or "in!in$ the ener$y an! the en$ery o" a system as (e%%.
/hey !o this !i""erant%y the Quantum mo!e%s because in a bohr mo!e% e%ectrons are seen
as artica%s that contain ener$y not ener$y a%one. .ohr mo!e%s !on,t use *hroe!in$ers
e#uation but instea! use there o(n that uses the ra!uis o" the orbitai%s "or the e%ectron
to ca%cu%ate (here the e%ectron is. 0n bohr mo!e%s e%ectrons are "oun! orbitin$ the nuc%i!
o" the atom much %i1e P%anets orbitin$ the sun. the on%y !i""erence bein$ that e%ectron
orbit in a er"ect circ%e. /here "or they stay at a constant see! (ith a constant amount o"
1inetic ener$y.
0n *chr+!in$er,s e#uation 2H 34 5 there is the variab%e H. H is !e"ine! by the
Hami%tonian e#uation. 6itch is a very %on$ very nasty mathematica% e#uation "or "in!in$
H /he Hami%tonian e#uation can ho(ever be bro1en !o(n into "our sections an! easi%y
e7%aine!. /o ut sim%y the Hami%tonian e#uation )ust ta1es in a%% "orces actin$ on the
e%ectron to ca%cu%ate its orbita%s, osition or ra!ius. 8or e7%ainin$ the Hami%tonian
e#uation Re"er to the !ia$ram be%o(.
/he "irst section is use! "or ca%cu%atin$ the 1inetic ener$y "or a system. *ection t(o is a
measurement o" the attraction o" the e%ectron to the nuc%ei o" the atom. *ection three is a
measurement "or the reu%sion o" the e%ection to another. *ection "our is the measurement
"or the reu%sion o" a nuc%ei to another nuc%ei. /his is a%% the actin$ "orces on the atom an!
then can be use! to ca%cu%ate the %ocation "or the e%ectrons orbita%. /o ut the Hami%tonian
e#uation onto sim%y terms you cou%! say that
9inetic ener$y : ;ttraction to nuc%ei < reu%sion to e%ection < reu%sion "rom
nuc%ei to nuc%ei 3 H
=vera%% #uantum chemistry is the stu!y o" a%% thin$s in a atom "rom "in!in$
e%ectrons- to neutrons an! nuc%ei- *chro!in$er,s e#uation (ith bohr mo!e%s are an
imortant art or #uantum chemistry as (e%% as #uantum mo!e%s. /hese are the thin$s that
ma1e u #uantum chemistry.