SCF dipole moment derivatives, harmonic frequencies and infrared intensities for C2H2 and C2H4

[1]  R. Amos.  Structure and harmonic vibrational frequencies of the carbon suboxide molecule using analytic derivative methods , 1984 .

[2]  M. Alderton,et al.  Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry , 1984 .

[3]  R. Amos.  Dipole moment derivatives of H2O and H2S , 1984 .

[4]  Michel Dupuis,et al.  Systematic GVB study of harmonic vibrational frequencies and dipole moment derivatives; the vinyl radical C2H3 and other simple molecules , 1984 .

[5]  Peter Pulay,et al.  Second and third derivatives of variational energy expressions: Application to multiconfigurational self‐consistent field wave functions , 1983 .

[6]  H. Schaefer,et al.  Analytic second derivatives in restricted Hartree–Fock theory. A method for high‐spin open‐shell molecular wave functions , 1982 .

[7]  H. Schaefer,et al.  Unified theoretical treatment of analytic first and second energy derivatives in open-shell Hartree—Fock theory , 1982 .

[8]  Robert F. Hout,et al.  Effect of electron correlation on theoretical vibrational frequencies , 1982 .

[9]  C. Bock,et al.  A reassessment of some restricted Hartree–Fock limit molecular energies and an investigation of the applicability of Ermler and Kern's procedure for their estimation , 1981 .

[10]  K. Gubbins,et al.  Determination of the quadrupole moment tensor of ethylene by collision-induced absorption , 1980 .

[11]  R. Amos,et al.  Accurate SCF calculations of the multipole moments and polarizabilities of acetylene, ethylene and ethane , 1979 .

[12]  S. Kondo,et al.  Infrared intensities and Coriolis interactions in ethylene , 1979 .

[13]  A. Komornicki,et al.  An efficient ab initio method for computing infrared and Raman intensities: Application to ethylene , 1979 .

[14]  N. Hush,et al.  Finite-field method calculations. IV. Higher-order moments, dipole moment gradients, polarisability gradients and field-induced shifts in molecular properties: Application to N2, CO, CN−, HCN and HNC , 1978 .

[15]  T. Visser,et al.  Measurement and interpretation of the integrated infrared intensities of C2H2 and C2D2 , 1978 .

[16]  C. Altona,et al.  Application of self-consistent-field ab initio calculations to organic molecules: V. Ethene: general valence force field scaled on harmonic and anharmonic data, infra-red and Raman intensities , 1977 .

[17]  J. Wendoloski,et al.  Electronic states of organic molecules. 2. Vibrational intensities for ethylene , 1976 .

[18]  Peter Pulay,et al.  Comparison of ab initio, CNDO/2 and experimental dipole moment derivatives for C2 hydrocarbons and formaldehyde , 1975 .

[19]  Willis B. Person,et al.  Dipole moment derivatives and infrared intensities. I. Polar tensors , 1974 .

[20]  P. C. Hariharan,et al.  The influence of polarization functions on molecular orbital hydrogenation energies , 1973 .

[21]  I. Mills,et al.  The anharmonic force field and equilibrium structure of HCN and HCP , 1973 .

[22]  Ian M. Mills,et al.  Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I , 1968 .

[23]  A. Buckingham,et al.  Quadrupole moments of some simple molecules , 1968 .

[24]  Ian M. Mills,et al.  Vibrational Intensities. VI. Ethylene and Its Deuteroisotopes , 1956 .

[25]  W. T. King,et al.  Integrated infrared intensities in HCCH, DCCD and HCCD , 1979 .