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Document 2254170
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€lf~f}efg l Ž} f}fl|Žf~ lj p —˜ e ™p šf› d}g ij€dlfg œŽe { e { ~f lj lfif}e f€flŽjf}e~ d}g
~fjŽi‘d~~Žid‘ e { fl — ž g d|lffjf}e Ž~ }g kfeœff} e { f ”•‚–– lf~‘e~ d}g e { f jfd~lfjf}e~ —
ˆ dleŽi‘dl deef}eŽ} Ž~ |Žf} e dgglf~~Ž}| e { f jfed~edk‘f ij€}f}e  e { f f€flŽjf}ed‘ Ž}
kfdj~ — Ÿ f le { fl dl|f e { de e { f ~“id‘‘fg ~€€lf~~fg f‘fiel} id€elf f¡fie¢ l jfed~edk‘f
Ž}~ €l€~fg k Ÿ ‘lj n … i{ œfŽ}£fln d}g Ÿ Ž}efl Ž~ }e d Ždk‘f jfi{ d}Ž~j e f€‘dŽ} e { fŽl
jfd~lfjf}e~ — Šœffln e { f illf}e ”•‚–– id‘i‘deŽ}~ œflf }g e lf€lgif }fŽe { fl e { f
|l}g“~edef }l jfed~edk‘f“~edef il~~ ~fieŽ}~ €lfgŽiefg k e { f ~fjŽi‘d~~Žid‘ jfe { g —
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¹
N L "N LN MLL NL%$ L " ML $O N"" "O$# N#L $ %MN"N "NO$#% % O N O L#L L ##RN# N$R $ "$# P R# % O
"LO LN"RNL L $" $ LNL#L "O$# MR#L $ "N P "L %N "LO P "L $"LN "L%%N OL$RO P O ML NL%"L " "L NL%$M$%$" #N L "N LN #N L#"$ ROMLN "LNL"$#% OL" L LN$OL"% "L#$ RL L MLL L L% L " $ L "$ "L #N L "N LN N#L L NLLOL" ML" LL L LN$OL" "LN MLL M"$L N O $ "O $ O%L#R%L "LO LLP L P ¹ K L LNP L LN% NL#L" L LN$OL"% "LNL"$#% "R$L #N L "N LN N ƒ KL #%%$ $ NN$ L " LN $ #NL " ##%R $ L N#L L ##LNL NL ƒ „ ! † ‡ † ‡ † KL Œ KL ƒ ¹
R SML (, *< L "" "L ""% #N L#"$ N # "RNL NO KL M OL" "M%L
ƒ ‡ † P ‡ † $ " SL LLN $L $ $O$%N " N L L NL"LN " "" N "L NR ""L
ƒ „ ! † $ ##%R $ R N"L M LO$#% $#% #%#R%"$ $ORN ( , *< R "" "L OL" "M%L #N L#"$ NL NLN O $"RL %N LN " " L
N "L NR ""L N $ LLN $L ML" LL ¹ ¹ ! SL K L LNP "L$N NL R%" #%LN% #"N$#"L "LN L LN$OL" " $ $# "L OL" "M%L #N L#"$ LNL R " ML
" O%% " ML OL RNLM%L # % NRO (, *< " R L "L "" "$ RL L#"L ML $N
#R L M L $ #$L" R NL $ L%L#"N # "RNL M L$"LN OL" "M%L $ RL " #O L"$ P #%%$ $%% $R#L $L% "$# "N $"$ $" "L #O $ OL" "M%L ""L
% NL NL#L"% P $ !"LMM$ & #NN$L R" L L LN$OL" " #O NLL "L
ONSL $' LNL#L O "L L NL R%" ( "L$N L LN$OL"P M %R"L $' LNL"$% #N L#"$ LNL OL RNL N #N L "N LN #""LN$ ¹ & SL ƒ M KL "O " %L ML" LL ! ) * ) $ "L %MN"N NOLP "L $"L N% #N L#"$ LNL LN$ L
NO "L L OL RNLOL" L L LN$OL"% NL R%" L "" "L OL" "M%L ""L #N L#"$ NL "L OL NLN O $"RL " L N "L NR ""L $ ##%R $
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L R"$ O ""$# L NL $ "L N$% L R#"$ P "L O"N$ O ML
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"" "L $' LNL"$% #N L#"$ P $# NL $"L N"L " M"$ "L ""% #N L#"$ P
NL %#S$ NO ! ) " ! ¹) $ "L L LN$OL" QNO Q$ TL & "L #"N$MR"$
NO %MN"N %L ML% ! ¹ ) $ " L %$ $M%L N & SL R "L$N $"L N% #N L#"$ O ML RLNL "$O"L QRN"LNONLP $" O ML $ LNNL NO R SML ( , *< OL RNOL" "" # "RNL #N L#"$ N "L OL" "M%L ""L NL $O$%N " "" N "L
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$' LNL"$% #N L#"$ OL RNLOL"P "L # L N "L NR ""L
( Q$ M # "L , % NL R%" NL #O NL $" "L ! % #N L#"$ L $ #NL #$L ML" LL "L " N#L N NO #"N L " ONL "
L NLN O $"RL $ $ RN N$ $ "L " N#L NL L L#"L " $ L
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o ‘fiel}Ži dgglf~~h ‘fiel}Ži dgglf~~h ‘fiel}Ži dgglf~~h • — Žjld d}g — — d}fn g — e —n •‘ —n ‚€e — ˆ {~ — !" n # m b™mmpr —
z— ~dšdkfn $ — •Ž£jen — de~lddjdn d}g Š — zdœdldn % — ˆ { ~ — … i — % €} — &' n ™m ( #
b™mmpr —
*
q
˜ #
(
m
™p • — Žjldn % —ˆ — ž n $ — Žn ž— ŠŽl~i{ n d}g —% — f}šfln ˆ { ~ — f — ' n ™ ™ b™mmqr • —
Žjldn % —ˆ — ž n Š — ˆ — Žfkfljd}}n $ — Žn ž— ŠŽl~i { n —% — f}šfln d}g — cd‘|dl}n ˆ { ~ —
f —
& n q ( ˜ q b™mmqr
& n qo™ ( b™mmor —
— Ÿ ‘lj n % — … i { œfŽ}£fln d}g Š — Ÿ Ž}efln ˆ { ~ — f —
— ž— Ž}g~d d}g — — … efkkŽ}|~n ˆ { ~ — f —
" n poo # ™ ˜ bopp r
— % — f}šfln Ž} –llf}e
~€fie~  ”d}ej – { fjŽ~el ™m ( ™ b… egŽf~ Ž} ˆ {~Žid‘ d}g
z{ flfeŽid‘ – { fjŽ~eln ›‘ —o™rn fgŽefg k — –dlk b ‘~fŽfln j~eflgdjrn € — ™# —
z— ž— ŠfŽ‘n … — e‘fln d}g — cd‘|dl}n ˆ {~ — f — ! n ™™pp b™m ( ™r —
— — { dn ˆ — – — … ed}iŽ‘n % —“ ˆ — ž n Š — ˆ — Žfkfljd}}n $ — Žn ˆ — }šfn — % — f}šfln —
|f‘jd}n • — Žjldn d}g — cd‘|dl}n ~el€ { ~ — % — " & n ™p boppqr —
— ˆ Ži { ‘n $ — Žn Š —“ ˆ — Žfkfljd}}n — % — f}šfln d}g • — Žjldn % — – { fj — ˆ { ~ — n q ( # o
bopp r
— • — Š| { f~ d}g z— ‚ — z Žfl}d}n % — – { fj — ˆ { ~ — & & n q™m b™m # ™r —
z h –j€dlŽ~}  il~~ ~fieŽ}~ kfeœff} e { Ž~ œlš d}g f€flŽjf}e l f‘iel} id€elf Ž}e
e { f |l}g ~edef „…† d}g e { f jfed~edk‘f jŽfg ~edef~ ‡c † d}g ‡ ˆ† Ž} ™p ! ij‡ — z{ f ldieŽ} ldeŽ
 ‚ƒ b‡ ˆ† r d}g ‚ƒ b‡c † r Ž~ d~~jfg e kf ™hq —
‚ƒ b„…† r
‚ƒ b‡c † n‡ ˆ† r
}fl| bšf›r z{ fl €e
z{ fl €e
™ —˜
p —m ˜ p ™ —q # p —q ( ™ — ˜ p ™ —q ˜ p —˜ ™
o —o
™ — q o —q ( p —## ™ —mp ˜ ™ —˜ m p —˜ —q
— ™op —#( p —m™ o — pm o — ™q p —# ˜
˜—p
˜—pq o —#( p —˜ # — ™ ™ —q # p —˜ ™
z{ Ž~ œlš Ž}g~d d}g … efkkŽ}|~ ˜ 1
4 −
4 −
1 Σ −2 Σ
(a)
0.5
0
4 −
4
1 Σ −1 Π
-0.5
4 −
4
1 Π−2 Σ
Nonadiabatic coupling (a.u.)
-1
-1.5
(b)
1.5
2
2
2 Π − 3 Π ( × 0.1)
1
2
2
1 Π−2 Π
0.5
0
2
2
1 Π−3 Π
-0.5
(c)
0.5
2 −
2
3 Π−1 Σ
0
2 +
2
1 Π−1 Σ
-0.5
2 −
2
3 Π−2 Σ
-1
-1.5
0
1
2
3
4
5
6
7
8
Internuclear distance (a.u.)
ž— ™h z{ f }}dgŽdkdeŽi ldgŽd‘ d}g ledeŽ}d‘ i€‘Ž}|~ bdr kfeœff} ’dlefe ~edef~n d}g bkr d}g
bir kfeœff} gk‘fe ~edef~  e { f ‚Šfƒ ~~efj d~ d }ieŽ}  Ž}efl}i‘fdl gŽ~ed}if —
#
2
10
2
2
deexcitation P -> D
1
2
10
0
2
excitation D -> P
2
10
2
P
4
S
(a)
D
-1
10 1
0
10
QMOCC
SCMOCC
Cross sections (10
-17
2
cm )
10
(b)
-1
10
2
2
10
2
D
P
SCMOCC
1
10
0
10
QMOCC
(c)
-1
10
1
10
5:2:3
2:5:3
8:1:1
1:1:8
0
10
(d)
1
10
Energy (keV)
ž— oh –l~~ ~fieŽ}~ l ‚ƒ i‘‘Ž~Ž}~ œŽe { Šf — bdr z{ f illf}e ”•‚–– i{ dl|f eld}~fl lf~‘e~
l e { f |l}g „…† d}g ‡c † d}g ‡ ˆ† jfed~edk‘f ~edef~ — ‘~n ~ { œ} dlf e { f jfed~edk‘f fiŽedeŽ}
d}g gffiŽedeŽ} il~~ ~fieŽ}~ — bkr ž l}g ~edef i{ dl|f eld}~fl — €flŽjf}eh ~dšdkf o n ~dšdkf n j~e‘ |l}g ~edef ke ~jd‘‘ jfed~edk‘f i}edjŽ}deŽ} o Ÿ ‘lj
q Ž}g~d d}g … efkkŽ}|~ ˜ — z{ flh ”•‚–– “ “ “ “ … –•‚–– — bir •fed~edk‘f
¹! … efkkŽ}|~ ˜ — z{ flh ”•‚–– d}g … –•‚––
~edef i{ dl|f eld}~fl — €flŽjf}eh Ž}g~d d}g
d~ Ž}gŽidefg ”•‚–– œŽe { ( p ‚ƒ b‡c † r ‰ op ‚ƒ b‡ ˆ† r — bgr •Žfg ~edef i{ dl|f eld}~fl —
€flŽjf}eh ~dšdkf Ÿ ‘lj z{ flh ”•‚–– œŽe { Ž}gŽidefg „…† h‡c † h‡ ˆ†
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