量子化学中常见英文缩写的意思英文版

量子化学中常见英文缩写的意思英文版内容摘要：

ory) BD Brueckner (orbitals with) double (substitution) (in electron correlation) BDE bond dissociation energy. BDT Brueckner (with) double (and) triple (substitutions) BDTQ Brueckner (with) double, triple, (and) quadratic (substitution) BEA binary encounter approximation BEBO bond energy bond order method BEBO/R relaxed bond energybond order method BET bond equilibrium theory BF (1) body fixed (see BFF) (2) BuckinghamFowler potential function . Buckingham and . Fowler, J. Chem. Phys., 79, 6426 (1983) BFBF body frame Bessel function BFF body fixed frame (for quantum scattering calculations) . Pack, J. Chem. Phys., 60, 633 (1974) BFT bonded function theory BGK BhatnagarGrossKrook (kiic theory model for reactive collisions) BH Barbanis hamiltonian BHF (1) brokensymmetry HartreeFock (2) BruecknerHartreeFock BI bond increment (method in cals. on large molecules) BJH BoppJancsoHeinzinger (potential function) BK BrinkmanKramers (approxn. in ionmolecule collision quantum cal.) BKC Bornvon Karman cell (model for electronic structure cal.) BKCM BurkhardtKonyaCoulsonMarch (for electron momentum densities) BKW BobylevKrookWu (method for solving the Boltzmann equation for a mol. system) BLB BrillouinLevyBerthier (theorem in MO theory) BLCAO bilinear bination of atomic orbitals BLMO (1) best limited basis molecular orbital (2) Boys localized molecular orbital BLYP BeckeLeeYangParr (densityfunctional theory) BMMO best minimal molecular orbital BMV BerthierMillieVeillard method (semiempirical MOSCF) BO (1) biorthonormal (wave function) (2) bond orbital (3) Born Oppenheimer (4) Brueckner orbital (5) bond order BOA (1) bidirectional orbital approximation (in valence bond theory) (2) bond orbital approximation (3) bond orientational anisotropy (4) BornOppenheimer approximation BOARS BornOppenheimer angular radial sepn. (in molecular plexes cals.) BOAW bondorder alternation wave BOC bondorder conservation (model in cals. on reactions) BOCMP bond order conservationMorse potential BOCV biorthogonality constrained variation method BODC BornOppenheimer diagonal correction (in molecular cals.) BOM bond orbital model BOO (1) bond order orbital (2) bond orientational order BORT bond orbital resonance theory BOVB biorthogonal valence bond BOW bondorder wave BPDA Born point dipole approximation BPFT BohmPinesFockTani (hamiltonian in cals. on plasmons) BQMCT basis quantum montecarlo theory (for many electron systems) BR Barker and Ridge (model for calculation of ionmolecule capture rates) T. Su and . Bowers, in Gas Phase Ion Chemistry, edited by . Bowers, (Academic Press, New York, 1979), Vol. 1, p. 83 BRNO best radial natural orbital BRW biased random walk (model for collisional energy transfer) . Lim and . Gilbert, J. Chem. Phys., 92, 1819 (1990). BS breathing sphere (approxn. in molecularscattering cals.) BSA breathingsphere approxn. (for inelastic molecular collisions) BSBL bond strengthbond length (model of atom abstraction reaction) BSM breathing shell model BSO (1) basic symmetric operator (in secondquantization calculations) (2)Brueckner spin orbitals BSPT Blizzard Santry perturbation theory BSQ boson second quantization BSSE basisset superposition error BT bonded tableaux BTUGA bonded tableau unitary group approach BWEN BrillouinWigner (secondorder perturbation theory with) EpsteinNesbet (energy denominators) BWPT BrillouinWigner perturbation theory C CAB (1) bination of atomic boxes (MO method) (2) core and bond (molecular partitioning method) CADPAC a puter program for solving the electronic Schr246。 dinger equation Amos et al., University of Cambridge CADW convergedadiabatic distortedwave (quantum cal. method) CAFEGE classically approximated freeelectrongas exchange CAHF configurationaveraged HartreeFock CAM plex angular momentum (for rotationally inelastic scattering) CAMM cumulative atomic multipole moment (for mol. charge distributions) CAOPM configurationaveraged optimizedpotential model CAS plete active space B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980) CASCI plete active spaceconfiguration interaction CASGEN puter assisted structure generation J. Sadowski and J. Gasteiger, Chem. Rev., 93, 2567 (1993) CASMCSCF plete active spacemulticonfigurationSCF see CAS, MCSCF, SCF CASPT plete active spaceperturbation theory CASPT2 a perturbation method based on plete active space with secondorder perturbation theory K. Andersson, P. A. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992) CASSCF plete active space selfconsistent field theory (a version of multiconfiguration selfconsistent field theory for solution of the electronic Schr246。 dinger equation see CAS, SCF) . Roos, Int. J. Quantum Chem. Symposium 14, 175 (1980) CASSCFCCI plete active space selfconsistent fieldcontracted CI CASSI plete active spacestate interaction CASVMCSCF plete active space valence spacemulticonfigurationSCF CAUGA Clifford algebra unitary group approach CB CoulombBorn CB1 corrected first Born (perturbation theory in atomion collisions) CB2 secondorder Coulomb Born CBe CoulombBethe (for electronion scattering) CBE CoulombBornexchange CBEA constrained binary encounter approximation CBF correlated basis function CBLM clusterBethelattice method (for electronic structure cals. on crystals) CBO (1) corrected BornOppenheimer (in cals. for mol. plexe。