Static hyperpolarisabilities and polarisabilities for Be: a fourth-order Moller-Plesset perturbation theory calculation

1988 ◽  
Vol 21 (23) ◽  
pp. 3819-3831 ◽  
Author(s):  
G Maroulis ◽  
A J Thakkar
Keyword(s):  
Perturbation Theory ◽  
Fourth Order ◽  
Moller Plesset ◽  
Theory Calculation ◽  
Plesset Perturbation Theory

Electrical Properties for HCO+ and NNH+ from Fourth-Order Møller-Plesset Perturbation Theory

1988 ◽  
Vol 43 (5) ◽  
pp. 419-429 ◽  
Author(s):  
George Maroulis
Keyword(s):  
Perturbation Theory ◽  
Dipole Moment ◽  
Fourth Order ◽  
Molecular Ions ◽  
Dipole Polarizability ◽  
Electric Multipole Moments ◽  
Electron Correlation Effects ◽  
Moller Plesset ◽  
First Time ◽  
Plesset Perturbation Theory

Electric multipole moments and static polarizabilities are reported for HCO+ and NNH+ . Both molecular ions are of great importance to interstellar matter chemistry. All properties were calculated from the energy of the molecule in the presence of distant electric charges. Electron correlation effects were taken into account via SDQ-MPPT(4), fourth-order Møller-Plesset Perturbation Theory with single, double and quadrupole substitutions from the reference SCF wavefunction. With the exception of the dipole moment, values for the other properties studied in this work appear in the literature for the first time. The dipole moment (relative to the centre of mass) and the axial and perpendicular components of the dipole polarizability are 1.515 ea0, 13.39 and 6.88 e2a2Eh+1 respectively for HCO+ and 1.328 ea0, 13.81 and 5.70 e2a20Eh-1 for NNH+ .

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