Saeedeh Tashakor, Mohammad R. Noorbala, and Mansoor Namazian

Supporting Information

Ab initio study of the intermolecular potential energy surface for the ground electronic state of the O2-CO systemand prediction of second virial coefficients

Saeedeh Tashakor, Mohammad R. Noorbala, and Mansoor Namazian

Department of Chemistry, Yazd University, Yazd, Iran, P.O. Box 89195-741

Table of Contents / Pages
Computation information of O2-CO / 2
Hard sphere collision diameter σ, potential energy minima De and location of the potential minimum Re, obtained with OAN(C) technique at CCSD(T) level of theory for different values of ɸ and θ2. σ and Re are given in Å and De is given in cm-1. / 3-4
Potential energy curves / 5-8

Computation information O2-CO

Calculation the intermolecular potential energy of 45 different orientations of O2-CO system

Software: Gaussian 09

Level of Theory: CCSD(T)

Basis Set: The aug-cc-pVDZ and aug-cc-pVTZ basis sets are extrapolated to the complete basis set limit using the latest extrapolation scheme.

Table S1:Hard sphere collision diameter σ, potential energy minima De and location of the potential minimum Re, obtained with OAN(C) technique at CCSD(T) level of theory for different values of ɸ and θ2. σ and Re are given in Å and De is given in cm-1.

ɸ=0°
θ2=0° / σ / De / Re
3.43 / -114.99 / 3.83
θ2=30° / 3.36 / -112.60 / 3.75
θ2=60° / 3.17 / -116.42 / 3.55
θ2=90° / 3.09 / -111.20 / 3.49
θ2=120° / 3.39 / -85.74 / 3.82
θ2=150° / 3.66 / -92.55 / 4.08
θ2=180° / 3.73 / -102.65 / 4.16
ɸ=30°
θ2=0°
3.43 / -114.99 / 3.83
θ2=30° / 3.36 / -113.43 / 3.75
θ2=60° / 3.16 / -116.81 / 3.55
θ2=90° / 3.08 / -112.51 / 3.48
θ2=120° / 3.37 / -89.96 / 3.75
θ2=150° / 3.65 / -94.59 / 4.08
θ2=180° / 3.73 / -102.65 / 4.16
ɸ=60°
θ2=0°
3.43 / -114.99 / 3.83
θ2=30° / 3.35 / -115.22 / 3.74
θ2=60° / 3.15 / -117.89 / 3.54
θ2=90° / 3.06 / -115.59 / 3.47
θ2=120° / 3.32 / -99.38 / 3.75
θ2=150° / 3.63 / -98.85 / 4.06
θ2=180° / 3.73 / -102.65 / 4.16
ɸ=90°
θ2=0°
3.43 / -114.99 / 3.83
θ2=30° / 3.34 / -116.09 / 3.73
θ2=60° / 3.14 / -116.54 / 3.53
θ2=90° / 3.05 / -117.41 / 3.46
θ2=120° / 3.30 / -104.65 / 3.73
θ2=150° / 3.62 / -101.00 / 4.05
θ2=180° / 3.73 / -102.65 / 4.16
ɸ=120°
θ2=0°
3.43 / -114.99 / 3.83
θ2=30° / 3.35 / -115.21 / 3.74
θ2=60° / 3.15 / -117.89 / 3.54
θ2=90° / 3.06 / -115.59 / 3.47
θ2=120° / 3.32 / -99.38 / 3.75
θ2=150° / 3.63 / -98.85 / 4.06
θ2=180° / 3.73 / -102.65 / 4.16
ɸ=150°
θ2=0°
3.43 / -114.99 / 3.83
θ2=30° / 3.36 / -113.46 / 3.75
θ2=60° / 3.17 / -116.09 / 3.56
θ2=90° / 3.08 / -112.50 / 3.48
θ2=120° / 3.37 / -89.97 / 3.80
θ2=150° / 3.65 / -94.58 / 4.08
θ2=180° / 3.73 / -102.65 / 4.16
ɸ=180°
θ2=0°
3.43 / -114.99 / 3.83
θ2=30° / 3.36 / -112.60 / 3.75
θ2=60° / 3.17 / -116.42 / 3.55
θ2=90° / 3.09 / -111.20 / 3.49
θ2=120° / 3.39 / -85.74 / 3.82
θ2=150° / 3.66 / -92.55 / 4.08
θ2=180° / 3.73 / -102.65 / 4.16
Linear (CO-O2) / 3.89 / -88.59 / 4.27
Linear (O2-CO) / 4.13 / -64.53 / 4.78

Fig S1. Intermolecular interaction energies of O2-COcalculated with OAN(C) basis set at CCSD(T)/aug-cc-pVXZ (X=D, T) level of theory as a function of R. for ɸ=0° and different values of orientation angle (0°, 30°, 60°, 90°,120°, 150° and 180°)

Fig S2. Intermolecular interaction energies of O2-COcalculated with OAN(C) basis set at CCSD(T)/aug-cc-pVXZ (X=D, T) level of theory as a function of R. for ɸ=30° and different values of orientation angle (0°, 30°, 60°, 90°,120°, 150° and 180°)

Fig S3. Intermolecular interaction energies of O2-COcalculated with OAN(C) basis set at CCSD(T)/aug-cc-pVXZ (X=D, T) level of theory as a function of R. for ɸ=60° and different values of orientation angle (0°, 30°, 60°, 90°,120°, 150° and 180°)

Fig S4. Intermolecular interaction energies of O2-COcalculated with OAN(C) basis set at CCSD(T)/aug-cc-pVXZ (X=D, T) level of theory as a function of R. for ɸ=90° and different values of orientation angle (0°, 30°, 60°, 90°,120°, 150° and 180°)

Fig S5. Intermolecular interaction energies of O2-COcalculated with OAN(C) basis set at CCSD(T)/aug-cc-pVXZ (X=D, T) level of theory as a function of R. for ɸ=120° and different values of orientation angle (0°, 30°, 60°, 90°,120°, 150° and 180°)

Fig S6. Intermolecular interaction energies of O2-COcalculated with OAN(C) basis set at CCSD(T)/aug-cc-pVXZ (X=D, T) level of theory as a function of R. for ɸ=150° and different values of orientation angle (0°, 30°, 60°, 90°,120°, 150° and 180°)

Fig S7. Intermolecular interaction energies of O2-COcalculated with OAN(C) basis set at CCSD(T)/aug-cc-pVXZ (X=D, T) level of theory as a function of R. for =30° and different values of dihedral angle (0°, 30°, 60°, 90°,120°, 150° and 180°)

Fig S8. Intermolecular interaction energies of O2-COcalculated with OAN(C) basis set at CCSD(T)/aug-cc-pVXZ (X=D, T) level of theory as a function of R. for =60° and different values of dihedral angle (0°, 30°, 60°, 90°,120°, 150° and 180°)

Fig S9. Intermolecular interaction energies of O2-COcalculated with OAN(C) basis set at CCSD(T)/aug-cc-pVXZ (X=D, T) level of theory as a function of R. for =90° and different values of dihedral angle (0°, 30°, 60°, 90°,120°, 150° and 180°)

Fig S10. Intermolecular interaction energies of O2-COcalculated with OAN(C) basis set at CCSD(T)/aug-cc-pVXZ (X=D, T) level of theory as a function of R. for =120° and different values of dihedral angle (0°, 30°, 60°, 90°,120°, 150° and 180°)

Fig S11. Intermolecular interaction energies of O2-COcalculated with OAN(C) basis set at CCSD(T)/aug-cc-pVXZ (X=D, T) level of theory as a function of R. for =150° and different values of dihedral angle (0°, 30°, 60°, 90°,120°, 150° and 180°)

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