1
Supplementary Information
High-level theoretical study of the NO dimer and tetramer: Has the tetramer
been observed?
Joseph Ivanic,1,a) Michael W. Schmidt,2 and Brian Luke1
1
Advanced Biomedical Computing Center, Information Systems Program, SAIC-Frederick, Inc.,
Frederick National Laboratory for Cancer Research, Frederick, Maryland 21702
2
Department of Chemistry and Ames Laboratory (US-DOE), Iowa State University, Ames, Iowa 50011
a)
E-mail: ivanicj@mail.nih.gov
TABLE SI. Optimized NO distances and absolute energies computed in this work for NO and
2NO.
Basisa
Method
r[NO] (Å)
E (hartree)
QZ
QZ
1.154
1.159
–129.73716
–259.50173
MRMP2(18,14)c DZ
TZ
QZ
1.171
1.163
1.160
–259.17140
–259.40177
–259.47997
ADZ
ATZ
AQZ
1.176
1.164
1.160
–259.22167
–259.42027
–259.48965
CDZ
CTZ
CQZ
1.169
1.160
1.158
–259.32656
–259.61877
–259.71192
CBS(CnZ)
1.156
–259.77318
CBS(nZ)
1.158
–259.53046
MP2(ZAPT)b
MRMP2(2,2)c
Experimentd
a
1.151
nZ = cc-VnZ; AnZ = aug-cc-pVnZ; CnZ = cc-pCVnZ.
Optimized geometry and energy of NO.
c
Optimized geometry and energy of 2NO whereby monomers were separated by > 20 Ǻ.
d
Ref. 69.
b
2
TABLE SII. Absolute energies computed in this work for (NO)2 and 2(NO)2
Basisa
Method
E (hartree)
QZ
QZ
QZ
–259.48107
–259.50566
–519.01750
MRMP2(18,14)b DZ
TZ
QZ
–259.17544
–259.40581
–259.48473
MP2b
MRMP2(2,2)b
MRMP2(4,4)c
ADZ
ATZ
AQZ
–259.22686
–259.42528
–259.49392
CDZ
CTZ
CQZ
–259.33076
–259.62276
–259.71657
CBS(CnZ)
–259.77850
CBS(nZ)
–259.53597
nZ = cc-VnZ; AnZ = aug-cc-pVnZ; CnZ = cc-pCVnZ.
b
Optimized energy of (NO)2.
c
Optimized energy of 2(NO)2 whereby dimers were separated by > 100 Ǻ.
a
TABLE SIII. Absolute energies computed in this work for (NO)4.
System/method
E (hartree)
(NO)4 – C2 (A)
MP2/QZ
MRMP2(4,4)/QZ
–518.96666
–519.02061
(NO)4 – C2 (B)
MP2/QZ
MRMP2(4,4)/QZ
–518.96858
–519.02125
(NO)4 – Ci
MP2/QZ
MRMP2(4,4)/QZ
–518.96885
–519.02155