Diatomics
This page under construction, but many of the calculations are done!
Homonuclear
H2
Li2
B2
B2* triplet
B2* singlet
C2
C2 pentet
C2+
C2-
C22-
C22+
C22+ triplet
N2
N2 triplet
N2+
N22+ singlet
N2-
N2- quartet
O2
O2 singlet
O2 pentet
O2+
O2+ quartet
O22+
O2-
O22-
F2
Al2 triplet
Al2 singlet
Si2 triplet
Si2 singlet
S2 triplet
S2 singlet
Cl2
Ga2 triplet
Ga2 quintet
Ga2 singlet
Carbides
LiC+
BeC
Oxides
BeO
BO
BO+
BO- singlet
BO- triplet
CO
CO+
CO2+ triplet
CO2+ singlet
CO2-
NO
NO quartet
NO-
NO+
NO2+
OF+
AlO
SiO singlet
PO
PO+
PO- triplet
PO- singlet
SO triplet
SO singlet
SO+
SO-
ClO
ClO+
OCl-
Nitrides
BN
CN
CN* quartet
CN+
CN-
NF triplet
NF+
NF-
NCl triplet
NCl singlet
Fluorides
LiF
BF
CF
CF+
CF2+
CF3+
CF- triplet
CF- singlet
NF triplet
OF+
SiF2+
SiF3+
SiF3-
PF
SF
SF quartet
ClF
BrF
Sulfides
CS
SO triplet
SO singlet
SO+
SO-
Chlorides
BeCl-
BCl
NCl triplet
NCl singlet
PCl2+
ClO
ClO+
OCl-
Hydrides
LiH
BH singlet
BH triplet
HF
NaH
SiH
HCl
AsH triplet
Molecular Cations: (Remove an e-)
LiH+
LiBe+
HC+
HC+ triplet
HF+
NaH+
SiH+
HCl+
Molecular Anions: (Add an e-)
LiH-
CH-
triplet
CH-
singlet
HF-
NaH-
SiH- triplet
HCl-
Hydride ion, H-, Abstraction:
BeH+
HO+
MgH+
HS+
Hydrogen Atom Abstraction: (Free Radicals)
BeH
OH
OH quartet
MgH
HS
Proton, H+, Abstraction:
BeH-
OH-
MgH-
SiH- triplet
HS-
Molecular Dications: (Remove two e-s)
HCl2+
Molecular Dianions: (Add two e-s)
CO2-
Many More Binary Hydrides and their Anions, Cations, and Radicals
Many More Period 3 Compounds, Al, Si, P, S, and Cl
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This work was supported by an Academic Research Infrastructure Grant from the National Science Foundation, no. 9512457.