Potential Energy Surfaces for van der Waals Complexes using Multi-Dimension Morse/Long-Range (mdMLR) Model

Language Fortran

      SUBROUTINE CO2He3dPES(RR1,RR2,TH,V) 

Varibales

Input

• RR1 Magnitude of the vector R pointing from center of mass of CO₂ to He, in Angstrom;
• RR2 Q₃ asymmetric stretching of CO₂ molecule, defined as $$Q_3=(r_{\mathrm{C}{\mathrm{O}}^{(1)}}-<!--\; -\; -->r_{\mathrm{C}{\mathrm{O}}^{(2)}})/\sqrt{2}$$, in Angstrom;
• TH Angle θ between vector R and vector O⁽²⁾O⁽¹⁾, in Degree;

Output

• V Intermolecular interaction ΔV, in cm^-1.

Reference Hui Li, and Robert J. Le Roy, Phys. Chem. Chem. Phys., 10, 4128 (2008) doi:10.1039/B800718G

Language Fortran

      SUBROUTINE H2OHe_3DPES(XPHI,TH,RR,V,iv) 

Varibales

Input

• RR Magnitude of the vector R pointing from center of mass of H₂O to He, in Angstrom;
• TH Angle θ between vector R and vector XO, X the center of mass of water, in Degree;
• XR Magnitude of the vector R pointing from center of mass of CO to center of mass of H₂, in Angstrom;
• XPHI Dihedral angle φ formed by the plane in which the water molecule is and plane OXHe, in Degree;
• iv Vibrational state of water. iv=1: ground state; iv=2: first excitation on v₁; iv=3: first excitation on v₂; iv=4: first excitation on v₃;

Output

• V Intermolecular interaction ΔV, in cm^-1.

Reference Dan Hou, Yong-Tao Ma, Xiao-Long Zhang, and Hui Li, J. Mol. Spectr., 330, 217 (2016) doi:10.1016/j.jms.2016.07.009

Language Fortran

      SUBROUTINE COH2PES(XPHI,XTH1,XTH2,XR,V,iv3) 

Varibales

Input

• XR Magnitude of the vector R pointing from center of mass of CO to center of mass of H₂, in Angstrom;
• XPHI Dihedral angle φ formed by the two half-planes, in Degree;
• XTH1 Angle θ₁ between vector R and vector OC, in Degree;
• XTH2 Angle θ₂ between vector R and vector H⁽²⁾H⁽¹⁾, in Degree;
• iv3 Vibrational quantum number of CO, 0 for vibrational ground state and 1 for vibrational first excited state.

Output

• V Intermolecular interaction ΔV, in cm^-1.

Reference Hui Li, Xiao-Long Zhang, Robert J. Le Roy, and Pierre-Nicholas Roy, J. Chem. Phys., 139, 164315 (2013) doi:10.1063/1.4826595