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  • Nicholas C Handy FRS
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  • Nicholas C Handy FRS Publications (1987)


    BASIS SET DEPENDENCE OF ABINITIO PREDICTIONS OF VIBRATIONAL ROTATIONAL STRENGTHS - NHDT
    JALKANEN KJ, STEPHENS PJ, AMOS RD, HANDY NC
    CHEM PHYS LETT, 1987, 03-Apr, 153-158.


    THE ANALYTIC CONFIGURATION-INTERACTION GRADIENT-METHOD - THE CALCULATION OF ONE ELECTRON PROPERTIES
    RENDELL APL, BACSKAY GB, HUSH NS, HANDY NC
    J CHEM PHYS, 1987, 10, 5976-5986.


    THEORY OF VIBRATIONAL CIRCULAR-DICHROISM - TRANS-1(S),2(S)-DICYANOCYCLOPROPANE
    JALKANEN KJ, STEPHENS PJ, AMOS RD, HANDY NC
    J AM CHEM SOC, 1987, 23, 7193-7194.


    THE STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE ARH3+ ION AND ITS ISOTOPOMERS
    SIMANDIRAS ED, GAW JF, HANDY NC
    CHEM PHYS LETT, 1987, 3, 166-174.


    THE IMPACT OF SUPERCOMPUTERS ON CHEMISTRY - INTERNATIONAL-CONFERENCE HELD AT UNIVERSITY-OF-LONDON, APRIL, 1987
    HANDY NC
    THEOR CHIM ACTA, 1987-11, 4, 233-235.


    A THEORETICAL DETERMINATION OF THE ROVIBRATIONAL ENERGY-LEVELS OF THE WATER MOLECULE
    CARTER S, HANDY NC
    J CHEM PHYS, 1987, 8, 4294-4301.


    AN MCSCF STUDY OF THE X 2B2, 2A2 AND 2 2B2 STATES OF BENZYL
    RICE JE, HANDY NC, KNOWLES PJ
    J CHEM SOC FARAD T 2, 1987-09, 1643-1649.


    ACCURATE ABINITIO PREDICTION OF MOLECULAR GEOMETRIES AND SPECTROSCOPIC CONSTANTS, USING SCF AND MP2 ENERGY DERIVATIVES
    HANDY NC, GAW JF, SIMANDIRAS ED
    J CHEM SOC FARAD T 2, 1987-09, 1577-1593.


    SLOW CONVERGENCE OF THE MOLLER-PLESSET PERTURBATION-SERIES - THE DISSOCIATION-ENERGY OF HYDROGEN-CYANIDE AND THE ELECTRON-AFFINITY OF THE CYANO RADICAL
    NOBES RH, POPLE JA, RADOM L, HANDY NC, KNOWLES PJ
    CHEM PHYS LETT, 1987, 5, 481-485.


    THE ANALYTIC EVALUATION OF 2ND-ORDER MOLLER-PLESSET (MP2) DIPOLE-MOMENT DERIVATIVES
    SIMANDIRAS ED, AMOS RD, HANDY NC
    CHEM PHYS, 1987, 1, 9-20.


    THE DERIVATION OF VIBRATION-ROTATION KINETIC-ENERGY OPERATORS, IN INTERNAL COORDINATES
    HANDY NC
    MOL PHYS, 1987-05, 1, 207-223.


    RADIATIVE DECAY LIFETIMES OF CH2-
    OKUMURA M, YEH LI, NORMAND D, VANDENBIESEN JJH, BUSTAMENTE SW, LEE YT, LEE TJ, HANDY NC, SCHAEFER HF
    J CHEM PHYS, 1987, 7, 3807-3815.


    A METHOD FOR THE DETERMINATION OF THE EIGENVALUES OF A VERY LARGE MATRIX - APPLICATION TO VIBRATIONAL-ENERGY LEVELS
    CARTER S, HANDY NC
    COMPUT PHYS COMMUN, 1987-04, 01-Feb, 1-9.


    HYDROGEN-BONDED COMPLEXES INVOLVING HF AND HCL - THE EFFECTS OF ELECTRON CORRELATION AND ANHARMONICITY
    AMOS RD, GAW JF, HANDY NC, SIMANDIRAS ED, SOMASUNDRAM K
    THEOR CHIM ACTA, 1987-03, 1, 41-57.


    ON THE HIGH-ACCURACY OF MP2-OPTIMIZED GEOMETRIES AND HARMONIC FREQUENCIES WITH LARGE BASIS-SETS
    SIMANDIRAS ED, HANDY NC, AMOS RD
    CHEM PHYS LETT, 1987, 4, 324-330.


    EFFICIENT CALCULATION OF VIBRATIONAL MAGNETIC DIPOLE TRANSITION MOMENTS AND ROTATIONAL STRENGTHS
    AMOS RD, HANDY NC, JALKANEN KJ, STEPHENS PJ
    CHEM PHYS LETT, 1987, 1, 21-26.



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