Tests of approximate methods for the calculation of the static potential for electron scattering by CO

The interaction potential between an electron and an unperturbed CO molecule is calculated as a function of the electron's position r (measured with the origin at the center of mass of CO) by the INDO (intermediate‐neglect‐of‐differential‐overlap) molecular orbital theory and by an approximate application (following Itikawa and Takayanagi) of Massey's method. The results are compared quantitatively to the ab initio extended‐basis‐set molecular orbital calculation of Gianturco and Tait. The potential is expanded as V(r) = ΣLVL(r)PL(r·R), where R is a unit vector along the internuclear axis. The INDO VL(r) is fairly accurate for L = 0, 2, and 4 but not for L = 1. The approximate Massey's method calculation is fairly accurate only for r < 2.3 bohr for L = 0, 2, and 4.

[1]  Z. Maksić,et al.  Calculation of the Second Moments of the Electronic Charge Distribution and Molecular Quadrupole Moments of Some Fluorine Containing Compounds by the CNDO/2D Method , 1972 .

[2]  D. Truhlar,et al.  Electron scattering by molecules with and without vibrational excitation. IV - Elastic scattering and excitation of the first vibrational level for N2 and CO at 20 eV. , 1972 .

[3]  D. Truhlar.  Test of Massey's method for calculating the static potential for electron scattering by N2 , 1972 .

[4]  R. Rein,et al.  Calculation of molecular quadrupole moments and a demonstration of the importance of overlap densities in the theory of polyatomic molecules , 1972 .

[5]  R. Bruns,et al.  CNDO Calculation of Dipole Moment Derivatives and Infrared Intensities of C6H6 and C6F6 , 1972 .

[6]  J. H. Tait,et al.  Effect of the molecular wavefunction on electron—molecule scattering at near-thermal energies: a preliminary study for CO , 1972 .

[7]  R. Bonham,et al.  Structure Determination by Gas Electron Diffraction , 1971 .

[8]  A. Schweig,et al.  An application of the CNDO/2 and INDO theories to the calculation of molecular quadrupole moments , 1971 .

[9]  A. Dalgarno,et al.  The scattering of thermal electrons by carbon monoxide , 1971 .

[10]  F. Faisal.  Electron-molecule interactions. I. Single-centre wave functions and potentials , 1970 .

[11]  P. Burke,et al.  Electron-molecule interactions. II. Scattering by closed-shell diatomic molecules , 1970 .

[12]  O. Crawford.  Electron collision frequencies in water vapor , 1968 .

[13]  H. Taylor,et al.  Elastic Scattering of Low‐Energy Electrons from Molecular Hydrogen , 1967 .

[14]  J. Pople,et al.  Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap , 1967 .

[15]  A. D. McLean,et al.  Higher Polarizabilities of Linear Molecules , 1967 .

[16]  W. Huo.  Electronic Structure of CO and BF , 1965 .

[17]  R. Nesbet.  Electronic Structure of N2, CO, and BF , 1964 .

[18]  C. Burrus.  Stark Effect from 1.1 to 2.6 Millimeters Wavelength : PH3, PD3, DI, and CO , 1958 .

[19]  D. Truhlar,et al.  Ab Initio and Semiempirical Calculations of the Static Potential for Electron Scattering off the Nitrogen Molecule , 1972 .

[20]  J. E. Bloor,et al.  Valence shell calculations on polyatomic molecules. V. Molecular quadrupole moments by the CNDO/2D and SCC methods , 1971 .

[21]  R. Henry.  VIBRATIONAL AND ROTATIONAL EXCITATION OF MOLECULAR HYDROGEN BY ELECTRON IMPACT. , 1970 .

[22]  K. Takayanagi,et al.  Vibrational Excitation of CO by Slow-Electron Collision , 1969 .

[23]  N. F. Lane,et al.  POLARIZATION AND EXCHANGE EFFECTS IN LOW-ENERGY ELECTRON--H$sub 2$ SCATTERING. , 1969 .

[24]  R. Ardill,et al.  Exchange effects in the rotational excitation of molecular hydrogen by slow electrons , 1968, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[25]  H. Massey.  The excitation of molecular vibration by impact of slow electrons , 1935 .