Matrix isolation ESR and theoretical studies of metal phosphides
Rebecca O. Fuller, Graham S. Chandler, Jeffrey R. Davis and Allan J. McKinley
Chemistry M313, School of Biomedical, Biomolecular and Chemical Sciences,
University of Western Australia, 35 Stirling Highway, Crawley, WA, 6009, Australia.
Supplementary Figure 1: Simulated ZnP spectrum superimposed with the
corresponding  versus B plot. The xy1, xy3 and OA peak positions are clearly
evident. The xy2 and parallel z transitions are absent in agreement with experimental
observations.
Supplementary Table I: Comparison of Dissociation Energies for ZnP
ZnP
Zn P
Experimental
Theoretical
Difference between
Dissociated
Energy (eV) a
Energy (eV) b Experimental and
States
Theoretical (eV)
1
4
c
4 S
S
0
0

1
2
2
S D 1.41
1.68
0.27
i
1
2
2 S P 2.32
2.13
0.19

3
4
4 P
S
4.02
3.94
0.08

3
2
4
P D 5.41
5.53
0.12
i
a
Experimental energies taken from the NIST Atomic Spectra Database Levels
Data.53-56 These energies come from the sum of the individual atomic energies at
dissociation. b Theoretical values calculated with MCSCF(7,8) using a TZV basis
with additional p,d and f functions on both zinc and phosphorus. c Actual energy
calculated for 4- was -2118.510 Hartree, this value was set to 0 eV, all other states
have been referenced to this state.
Supplementary Table II: Comparison of Dissociation Energies for MgP
MgP
Mg P
Experimental
Theoretical
Difference between
Dissociated
Energy (eV) a
Energy (eV) b Experimental and
States
Theoretical (eV)
1
4
c
4 S
S
0
0

1
2
2
S
D 1.41
1.75
0.34
i
1
2
2 S
P 2.32
2.16
0.16

3
4
4 P
S 2.71
2.59
0.12

3
4
P 2D 4.12
4.20
0.08
i
a
Experimental energies taken from the NIST Atomic Spectra Database Levels
Data.53-56 These energies come from the sum of the individual atomic energies at
dissociation. b Theoretical values calculated with MCSCF(7,8) using cc-pVDZ basis
on both magnesium and phosphorus.c Actual energy calculated for was 4- -540.354
Hartree, this value was set to 0 eV and all other states have been referenced to this
state.
Supplementary Figure 2: Comparison of ESR xy1 transition for ZnP generated from a
zinc metal pressed with gallium phosphide and b zinc metal with phosphine gas.