【導(dǎo)讀】(AcademicPress,NewYork,1979),Vol.1,p.83.Chem.,41,61(1990)(2)autocorrelation(function).1976),Chapter21.barriers)-T.Stoecklin,.Dateo,and.Clary,J.Chem.Soc.,energeticbarriers)-T.Stoecklin,.Dateo,and.Clary,J.

　　

【正文】 llisional energy transfer CETO cartesian exponential type orbital CFF consistent force field CFFSCFPICI consistent force fieldscfpiconfiguration interaction CFHH correlationfunction hyperspherical harmonic (method for cal. of wave functions) CFM (1) central field model (2) chargefluctuation model (3) continuedfraction method CFO crystal field orbital CFP coefficient of fractional parentage (method in quantum cals.) CFSO crystal field surface orbital CGF Coulomb Green function CGO configuration generating orbital (a type of MO) CGTF cartesian gaussiantype function CGTO (1) cartesian gaussiantype orbital (2) bination of gaussian type orbitals (3) contracted gaussiantype orbital CHA chemical hamiltonian approach I. Mayer, Int. J. Quantum Chem. 23, 341 (1983) CHA/CE chemical hamiltonian approach with conventional energy CHARMM a puter program for calculating macromolecular energy and structure B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comp. Chem. 4, 187 (1081) CHCI core hole configuration interaction CHELEQ charge electronegativity equalization CHF (1) Coulomb HartreeFock (2) coupled HartreeFock CHFEP coreless HartreeFock effective potential CHFPT coupled HartreeFock perturbation theory CHFPTEB coupled HartreeFockperturbation theoryextended basis CHIRP corehole initiated relaxation process (in ionic crystals) CHMO constrained HartreeFock orbitals CHO plex harmonic oscillator (in mol. scattering theory) CHW coherent hole wave (quantum excitations in solids) CI configuration interaction E. A. Hylleraas, Z. Physik 48, 469 (1928) CIBS corrections to an inplete basis set (a perturbation theory) CIC configuration interaction (in the) continuum (theory in cals. of atomic resonances) CID (1)configuration interaction with double substitution (2) configuration interaction with doubly excited configurations (3) collisioninduced dissociation . Levine and . Bernstein, Molecular Reaction Dynamics and Chemical Reactivity (Oxford University Press, New York, 1987) CIDEP chemically induced dynamic electron polarization CIHT configurationinteraction Hylleraastype (wave function) CIHY configuration interactionHylleraas CIMI configuration interaction from molecular integrals CINDO closed shell intermediate neglect of overlap method CINDORU (1) cluster INDO restrictedunrestricted (2) unified cluster INDO CINO configuration interaction natural orbital CIOS (1) classical infinite order sudden (in atommolecule reaction cals.) (2) plex infinite order sudden (approxn. in quantum cals.) (3) corrected infiniteorder sudden (approxn in molecular collisions) CIOSA classical infiniteorder sudden approxn. CIP configuration interaction with partner orbitals CIPSI configuration interaction perturbing a multiconfigurational zerothorder wave function selected iteratively CIPSO configuration interaction (with) perturbation (including) spinorbit coupling CIS configuration interaction with single replacements CISA continuum intermediatestate approxn. (for scattering) CISC configuration interaction (with) sizeconsistency (correction) CISD configuration interaction with single and double excitation CISDQ configuration interaction with single, double, and quadruple excitations CISDTQ configuration interaction with single, double, triple and quadruple excitations CITDHG configuration interaction timedependent Hartree grid CIVB configuration interaction valence bond CLOPPA contribution from localized molecular orbitals with polarization propagator approach CM (1) configuration mixing (2) center of mass CMC coupled multiconfiguration CMCSCF plete multiconfiguration selfconsistent field CMO canonical molecular orbital CMO plex molecular orbital method CMRCI contracted multireference configuration interaction CMS plete model space (in manybody cals.) CMSM continuum multiplescattering model CMX connectedmoments expansion CMX(2) secondorder connected moments expansion (method for calcg. correlation energies of molecules) CNDO plete neglect of differential overlap a puter program for obtaining semiempirical solutions to the electronic Schr246。dinger equation J. N. Murrell amp。 A. J. Harget, Semiempirical Selfconsistentfield Molecular Orbital Theory of Molecules, WileyInterscience, 1972 CNDO LHP plete neglect of differential overlap LongetHigginsPople CNDO SP plete neglect of differential overlap spin polarization CNDO/2FA plete neglect of differential overlap first approxn. CNDO/2FPP plete neglect of differential overlap with finite perturbation and polarization CNDO/2V(N1) plete neglect of differential overlappotential method CNDO/2D plete neglect of differential overlap with deorthogonalization CNDO/2U universal CNDO/2 (extended to full periodic table) CNDO/B plete neglect of differential overlap / Boyd CNDO/BW plete neglect of differential overlap with Boyd and Whitehead parametrization CNDO/F plete neglect of differential overlap/force CNDO/FK plete neglect of differential overlap/ FischerKollmar CNDO/IP plete neglect of differential overlap/ionization potential CNDO/M CNDO Mataga approxn CNDO/OPTIC a CI method for electronic transition moments of the optical transition of large molecules based on CNDO/s parametrization CNDO/S plete neglect of differential overlap/spectroscopic CNDO/SW plete neglect of differential overlap / SichelWhitehead CNDO/SWW plete neglect of differential overlap/ SichelW