JOURNAL OF PHYSICAL CHEMISTRY.
1996, APR 11, V100, N15.
ISSN 0022-3654.
AR1: MOLECULAR QUANTUM MECHANICS - METHODS AND APPLICATIONS - AN
INTERNATIONAL CONFERENCE IN MEMORY OF BOYS,SAMUEL,FRANCIS AND IN
HONOR OF SHAVITT,ISAIAH. (English). Editorial material.
HANDY-NC. SCHAEFER-HF. p 6003
AR2: BOYS,SAMUEL,FRANCIS. (English). Item about an individual.
HANDY-NC. POPLE-JA. SHAVITT-I. p 6007
AR3: SHAVITT,ISAIAH. (English). Item about an individual.
KALDOR-U. PITZER-RM. p 6017
AR4: QUANTUM CHEMICAL STUDY OF THE PROPERTIES OF MOLECULAR
HYDROGEN COMPLEXES OF OSMIUM(II) - A COMPARISON OF DENSITY
FUNCTIONAL AND CONVENTIONAL AB INITIO METHODS. (English).
Article. BYTHEWAY-I. BACSKAY-GB. HUSH-NS. p 6023
AR5: CLUSTER MODELS OF CU BINDING AND CO AND NO ADSORPTION IN
CU-EXCHANGED ZEOLITES. (English). Article.
SCHNEIDER-WF. HASS-KC. RAMPRASAD-R. ADAMS-JB. p 6032
AR6: STRUCTURE AND VIBRATIONS OF SMALL CARBON CLUSTERS FROM
COUPLED-CLUSTER CALCULATIONS. (English). Article.
MARTIN-JML. TAYLOR-PR. p 6047
AR7: BINDING ENERGY OF PSCH(3) SYSTEM BY QUANTUM MONTE CARLO AND
AB INITIO MOLECULAR ORBITAL CALCULATIONS. (English). Article.
SAITO-T. TACHIKAWA-M. OHE-C. IGUCHI-K. SUZUKI-K. p 6057
AR8: NEGATIVE ION THERMOCHEMISTRY - THE SULFUR FLUORIDES
SFN/SFN- (N=1-7). (English). Article.
KING-RA. GALBRAITH-JM. SCHAEFER-HF. p 6061
AR9: COMPACT VARIATIONAL WAVE FUNCTIONS INCORPORATING LIMITED
TRIPLE AND QUADRUPLE SUBSTITUTIONS. (English). Article.
SHERRILL-CD. SCHAEFER-HF. p 6069
AR10: CAN OXYWATER BE MADE. (English). Article.
HUANG-HH. XIE-YM. SCHAEFER-HF. p 6076
AR11: ELECTRONIC STRUCTURES OF SCLI, TILI, VLI, CRLI, AND CULI
AND THEIR POSITIVE IONS. (English). Article.
LAWSON-DB. HARRISON-JF. p 6081
AR12: GROUND STATE OF CO(N-2)(+). (English). Article.
HEINEMANN-C. SCHWARZ-J. SCHWARZ-H. p 6088
AR13: ON THE ACCURACY OF THE TOTAL ENERGY PSEUDOPOTENTIAL SCHEME
APPLIED TO SMALL MOLECULES. (English). Article.
MILMAN-V. LEE-MH. p 6093
AR14: ENERGETICS AND MECHANISM OF DECOMPOSITION OF CF3OH.
(English).Article.SCHNEIDER-WF.WALLINGTON-TJ.HUIE-RE. p 6097
AR15: REFERENCE-STATE DENSITY FUNCTIONAL THEORY. (English).
Article. NESBET-RK. p 6104
AR16: FAST CALCULATION OF ELECTROSTATICS IN CRYSTALS AND LARGE
MOLECULES. (English). Article. DELLEY-B. p 6107
AR17: STRUCTURE AND DYNAMICS OF THE CR(CO)(3) COMPLEXES OF
TRIQUINACENE AND DIMETHYLENECYCLOBUTENE BY HARTREE-FOCK AND
DENSITY FUNCTIONAL METHODS. (English). Article.
BALDRIDGE-KK. SIEGEL-JS. p 6111
AR18: ENHANCED METHOD FOR DETERMINING ROVIBRATIONAL EIGENSTATES
OF VAN DER WAALS MOLECULES. (English). Article.
KORAMBATH-PP. WU-XDT. HAYES-EF. p 6116
AR19: CANONICAL VAN VLECK QUASIDEGENERATE PERTURBATION THEORY
WITH TRIGONOMETRIC VARIABLES.(English).Article.HOFFMANN-MR.p 6125
AR20: ON THE NATURE OF ELECTRONIC TRANSITIONS IN RADICALS - AN
EXTENDED SINGLE EXCITATION CONFIGURATION INTERACTION METHOD.
(English). Article. MAURICE-D. HEADGORDON-M. p 6131
AR21: INFLUENCE OF BENZOANNULATION ON THE MOLECULAR AND
ELECTRONIC STRUCTURES OF TETRACYANOQUINODIMETHANES. (English).
Article. ORTI-E. VIRUELA-R. VIRUELA-PM. p 6138
AR22: GROUND STATE PROPERTIES OF HG-2 .1. A PSEUDOPOTENTIAL
CONFIGURATION INTERACTION STUDY. (English). Article.
DOLG-M. FLAD-HJ. p 6147
AR23: GROUND STATE PROPERTIES OF HG-2 .2. A QUANTUM MONTE CARLO
STUDY. (English). Article. FLAD-HJ. DOLG-M. p 6152
AR24: ELECTRONEGATIVITY EQUALIZATION IN POLYYNE CARBON CHAINS.
(English). Article. CIOSLOWSKI-J. MARTINOV-M. p 6156
AR25: THE SPATIAL EXTENT OF THE V STATE OF ETHYLENE AND ITS
RELATION TO DYNAMIC CORRELATION IN THE COPE REARRANGEMENT.
(English). Article. DAVIDSON-ER. p 6161
AR26: REFINEMENT OF THE ASYMPTOTIC Z EXPANSION FOR THE
GROUND-STATE CORRELATION ENERGIES OF ATOMIC IONS. (English).
Article. CHAKRAVORTY-SJ. DAVIDSON-ER. p 6167
AR27: SIXTH-ORDER MOLLER-PLESSET PERTURBATION THEORY - ON THE
CONVERGENCE OF THE MPN SERIES.(English).Article.
CREMER-D. HE-Z. p 6173
AR28: QUASI-DIABATIC BAND THEORY WITH LOCALIZED CRYSTAL ORBITAL
TRANSFORMATION.(English).Article.NOBUTOKI-H.TSUNODA-S. p 6189
AR29: TOWARD A PLANAR SIGMA(3)-PHOSPHORUS. (English). Article.
NYULASZI-L. p 6194
AR30: INTERACTION OF WATER WITH BRONSTED ACIDIC SITES OF ZEOLITE
CATALYSTS - AB INITIO STUDY OF 1/1 AND 2/1 SURFACE COMPLEXES.
(English). Article. KROSSNER-M. SAUER-J. p 6199
AR31: AN AB INITIO STUDY ON REACTIVITY OF FLUOROETHANE WITH
HYDROXYL RADICAL - APPLICATION OF G2 THEORY. (English).
Article. SEKUSAK-S. GUSTEN-H. SABLJIC-A. p 6212
AR32: DYNAMICAL AND NONDYNAMICAL CORRELATION. (English).
Article. MOK-DKW. NEUMANN-R. HANDY-NC. p 6225
AR33: RESPONSE FUNCTION BASIS SETS - APPLICATION TO DENSITY
FUNCTIONAL CALCULATIONS. (English). Article.
LIPPERT-G. HUTTER-J. BALLONE-P. PARRINELLO-M. p 6231
AR34: HOW DOES FE+ ACTIVATE C-C AND C-H BONDS IN ETHANE - A
THEORETICAL INVESTIGATION USING DENSITY FUNCTIONAL THEORY.
(English). Article.
HOLTHAUSEN-MC. FIEDLER-A. SCHWARZ-H. KOCH-W. p 6236
AR35: TDMP2 CALCULATION OF DYNAMIC MULTIPOLE POLARIZABILITIES
AND DISPERSION COEFFICIENTS OF THE NOBLE GASES AR, KR, XE, AND
RN. (English). Article. HATTIG-C. HESS-BA. p 6243
AR36: ATOMIC ORBITALS FROM MOLECULAR WAVE FUNCTIONS - THE
EFFECTIVE MINIMAL BASIS. (English). Article. MAYER-I. p 6249
AR37: MOLECULAR MODELS AND CALCULATIONS IN MICROSCOPIC THEORY OF
ORDER-DISORDER STRUCTURAL PHASE TRANSITIONS - APPLICATION TO
KH2PO4 AND RELATED COMPOUNDS. (English). Article.
LEVIN-AA. DOLIN-SP. p 6258
AR38: TOWARD STABLE SILYLENES. (English). Article.
VESZPREMI-T. NYULASZI-L. KARPATI-T. p 6262
AR39: LIFETIME OF POSITRONIUM MOLECULE - STUDY WITH BOYS
EXPLICITLY CORRELATED GAUSSIANS. (English). Article.
KOZLOWSKI-PM. ADAMOWICZ-L. p 6266
AR40: KWIK - COULOMB ENERGIES IN O(N) WORK. (English).
Article. DOMBROSKI-JP. TAYLOR-SW. GILL-PMW. p 6272
AR41: ELECTRONIC STRUCTURES OF C28H4 AND HF-AT-C28H4 AND THEIR
IONS - SCF CALCULATIONS. (English). Article.
TUAN-DFT. PITZER-RM. p 6277
AR42: BASIS SET AND CORRELATION EFFECTS ON COMPUTED LITHIUM ION
AFFINITIES. (English). Article. DELBENE-JE. p 6284
AR43: NEW VERSIONS OF APPROXIMATELY EXTENSIVE CORRECTED
MULTIREFERENCE CONFIGURATION INTERACTION METHODS. (English).
Article. FUSTIMOLNAR-L. SZALAY-PG. p 6288
AR44: CONDUCTIVITY IN POLYACETYLENE .3. AB INITIO CALCULATIONS
FOR A TWO-SITE---