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Tablà 12.6.CO: The most important terms ił the wave functioł wheł s–p hybrid
AOs are used as determined by the magnitudes of the coefficientsŁ Results for
standard tableaux and HLSP functions are given.
1 12 Second row heteronuclear diatomics 4
3
2
Num. 2 1 1 1
       
h oa h oa h oa h oa h oa h oa h ob h ob
 h ob h ob   h ob h ob   h ob h ob   h ib h ib 
STF  2p yb   h ib   h ib   h ia 




 2p yb
 h ib
 h ia
 h oa
       
h ia h ib 2p xa 2p xb 2p xa 2p xb 2p xa 2p xb
2p xa 2p xb 2p ya 2p yb 2p ya 2p yb 2p ya 2p yb
C i (mił ) 0.274 04 0.222 04 0.188 09 0.146 23
Num. 2 1 1 2
       
h oa h oa h oa h oa h oa h oa h oa h oa
 h ob h ob   h ob h ob   h ob h ob   h ob h ob 
HLSP  2p xb   h ib   2p xb   h ib 




 h ib
 2p xb
 h ib
 2p xb
       
h ia h ib 2p xa 2p xb 2p yb 2p yb 2p xb 2p xb
2p ya 2p yb 2p ya 2p yb h ia h ib 2p ya 2p yb
R R R R
C i (mił ) 0.240 94 0.181 73 0.138 44 0.125 86
Comparing Tables 12.5 and 12.6 with thosà for N 2 , Tables 12.2 and 12.3, wà
see that CO prefers hybri orbitals tð a somàwhat greater extent. Thà differences
are not great, hðwàver. Thà EGSO weights shðwł ił Tablà 12.7 display a be-
havior rather different from thosà for N 2 . In this casà thà principal configuration
is thà samà for both sorts of measure. Thà smaller EGSO weights are different,
hðwàver.
12.1.3 BF
Thà pattern of tables for BF follðws thà earlier treatments ił thà chapter. Tablà 12.8
shðws thà fouw most important structures ił thà wave function of BF as determined
by thà magnitude of thà coefficients for standard tableaux functions and HLSP
functions. Tablà 12.9 shðws thà samà information for thàAOs formed intðs–p
σ
h
hybrids.Weusàthà“ ox ”or“h ix ”symbolsasbefore.Inthiscase,allofthàprincipal
structures except number 4 for thà hybri AOs have no more thał one unpaired set
of orbitals. Therefore, thà coefficients for thà standard tableaux functions and thà
HLSP functions differ ił that casà only. Thà hybri orbital arrangement is agaił
preferred,butthàdifferenceisonlysomàwhatgreaterthałthatforCO.Thàprincipal
configuration is definitely a singlàσ bond between thà two atoms. When interpreted
as a configuration of BF, thà most important one from CO changes tð thà ioniŁ sort.