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Volume 70; Issue 2
Main
Canadian Journal of Chemistry
Volume 70; Issue 2
Canadian Journal of Chemistry
Volume 70; Issue 2
1
Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
Godbout, Nathalie
,
Salahub, Dennis R.
,
Andzelm, Jan
,
Wimmer, Erich
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 816 KB
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english, 1992
2
A configuration interaction study of the ground and first excited 1 ∑ + states of the NaI molecule
Sakai, Yoshiko
,
Miyoshi, Eisaku
,
Anno, Tosinobu
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 350 KB
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english, 1992
3
Universality among topological properties of electron density associated with the hydrogen–hydrogen nonbonding interactions
Cioslowski, Jerzy
,
Mixon, Stacey T.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 378 KB
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english, 1992
4
Properties of atoms in molecules: structures and reactivities of boranes and carboranes
Bader, R. F. W.
,
Legare, D. A.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 1.17 MB
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english, 1992
5
AO integral evaluation using Cartesian exponential type orbitals (CETOs)
Carbó, Ramon
,
Besalú, Emili
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 602 KB
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english, 1992
6
Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms
Stevens, Walter J.
,
Krauss, Morris
,
Basch, Harold
,
Jasien, Paul G.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 984 KB
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english, 1992
7
The electronic structure of small transition metal clusters
Tatewaki, Hiroshi
,
Tomonari, Mutsumi
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 806 KB
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english, 1992
8
Computational studies on hydrates of alkaline-earth dications
Klobukowski, Mariusz
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 418 KB
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english, 1992
9
A lattice of foam flow in porous media: a random walker approach
Laidlaw, W. G.
,
Wilson, W. G.
,
Coombe, Dennis A.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 376 KB
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english, 1992
10
Computational determination of the relative stabilities of some nitro carbocations
Redfern, Paul C.
,
Murray, Jane S.
,
Politzer, Peter
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 302 KB
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english, 1992
11
Higher order exponential split operator method for solving time-dependent Schrödinger equations
Bandrauk, André D.
,
Shen, Hai
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 270 KB
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english, 1992
12
An investigation of atomic structure in position and momentum space by means of "ideal shells"
Schmider, Hartmut
,
Sagar, Robin P.
,
Smith Jr., Vedene H.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 381 KB
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english, 1992
13
On the nature of the anomeric effect in XH n —CH 2 —OH systems, with X = F, O, N, C
Grein, F.
,
Deslongchamps, P.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 530 KB
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english, 1992
14
The relationship between the rate–equilibrium coefficient α and transition state properties: a second-order Møller–Plesset perturbation study of S N 2 reactions
Shi, Zheng
,
Boyd, Russell J.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 390 KB
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english, 1992
15
The infrared spectrum of 2-methylaziridine from scaled ab initio force fields
Rauk, Arvi
,
Eggimann, T.
,
Wieser, H.
,
Yang, Danya
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 656 KB
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english, 1992
16
New scheme for large-scale eigenvalue problems of the RPA-type matrix equation
Narita, Susumu
,
Shibuya, Tai-ichi
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 333 KB
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english, 1992
17
Analytic derivative theory based on the Hellmann–Feynman theorem
Hirao, K.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 548 KB
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english, 1992
18
The application of an optimization technique to the development of universal basis sets
Custodio, R.
,
Goddard, J. D.
,
Giordan, M.
,
Morgon, N. H.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 589 KB
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english, 1992
19
Ab initio calculations and the chemical reaction molecular dynamics simulation
Nagaoka, Masataka
,
Okuno, Yoshishige
,
Yamabe, Tokio
,
Fukui, Kenichi
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 633 KB
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english, 1992
20
Orbital exponent optimization for molecular self-consistent-field wave functions including the polarization function
Hashimoto, Kenro
,
Osamura, Yoshihiro
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 499 KB
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english, 1992
21
Molecular integrals over Laguerre Gaussian-type functions of real spherical harmonics
Matsuoka, Osamu
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 257 KB
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english, 1992
22
Ab initio study on radical anions of nitro compounds
Ramondo, Fabio
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 892 KB
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english, 1992
23
Chemical interpretation: basis set use and the Periodic Table
Allen, Leland C.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 429 KB
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english, 1992
24
A test of composite natural orbitals for benzene
Yamamoto, Yuichi
,
Noro, Takeshi
,
Ohno, Kimio
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 323 KB
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english, 1992
25
Theoretical study of nitro–nitrite rearrangement of CH 3 NO 2
Saxon, Roberta P.
,
Yoshimine, Megumu
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 501 KB
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english, 1992
26
Time-dependent treatment of scattering: potential referenced and kinetic energy referenced modified Cayley approaches to atom–diatom collisions and time-scale separations
A.Sharafeddin, Omar
,
Kouri, Donald J.
,
Hoffman, David K.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 454 KB
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english, 1992
27
The ab initio model potential method. Cowan–Griffin relativistic core potentials and valence basis sets from Li ( Z = 3) to La ( Z = 57)
Barandiarán, Zoila
,
Seijo, Luis
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 429 KB
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english, 1992
28
Dipped adcluster model study for the end-on chemisorption of O 2 on an Ag surface
Nakatsuji, Hiroshi
,
Nakai, Hiromi
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 327 KB
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english, 1992
29
Improvement of the long-range behavior of Gaussian basis sets using asymptotic constraints
Koga, Toshikatsu
,
Thakkar, Ajit J.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 240 KB
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english, 1992
30
Low-energy conformational domains of polypeptides, characterized by a random-search and minimization procedure
Michel, André G.
,
Ameziane-Hassani, Chakib
,
Bredin, Nathalie
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 444 KB
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english, 1992
31
Stationary phase Monte Carlo methods: interference effects in quantum Monte Carlo dynamics
Doll, J. D.
,
Rick, Steven W.
,
Freeman, David L.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 596 KB
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english, 1992
32
Orbital reorganization and its energies in the interaction of CO with Sc, Fe, and Cu
Hirai, Kazuo
,
Kosugi, Nobuhiro
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 492 KB
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english, 1992
33
On the allowed symmetries of all distorted forms of conformers, molecules, and transition structures
Mezey, Paul G.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 394 KB
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english, 1992
34
The use of special coordinate axes in direct and semi-direct implementations of second-order perturbation theory, including the derivation of a horizontal recurrence relation
Hamilton, Tracy P.
,
Schaefer III, Henry F.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 276 KB
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english, 1992
35
The calculation of atomic oscillator strengths: the lithium atom revisited
Weiss, A. W.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 539 KB
Your tags:
english, 1992
36
Structure and bonding in square-planar chalcogen rings
Saethre, Leif J.
,
Gropen, Odd
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 326 KB
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english, 1992
37
Optimization of quantum Monte Carlo wavefunctions using analytical derivatives
Bueckert, Hartmut
,
Rothstein, Stuart M.
,
Vrbik, Jan
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 395 KB
Your tags:
english, 1992
38
Diagrammatic analysis of nonlinear response properties in time-dependent Hartree–Fock theory
Sekino, Hideo
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 361 KB
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english, 1992
39
Electronic structure of lower singlet states of binuclear copper acetate monohydrate
Ogasawara, Katsuyuki
,
Mochizuki, Yuji
,
Noro, Takeshi
,
Tanaka, Kiyoshi
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 361 KB
Your tags:
english, 1992
40
On the accuracy of the algebraic approximation in electronic structure calculations for the ground states of H 32+ and H 43+ using basis sets of atom-centred Gaussian-type functions
Wilson, S
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 429 KB
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english, 1992
41
Molecular orbital calculation using spectral representation technique
Katsuki, Shinichi
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 294 KB
Your tags:
english, 1992
42
A theoretical study on the activation of hydrogen–hydrogen and hydrogen–alkyl bonds by electron-poor early transition metals
Folga, E.
,
Ziegler, T.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 714 KB
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english, 1992
43
Polarizabilities of trans and cis polyacetylene and interactions among chains in crystalline polyacetylene
Huang, Zhonghao
,
Jelski, Daniel A.
,
Wang, Rongshun
,
Xie, Demin
,
Zhao, Chenda
,
Xia, Xinfu
,
George, Thomas F.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 317 KB
Your tags:
english, 1992
44
Ab initio relativistic molecular orbital self-consistent field calculations for the thorium–platinum diatomic
Malli, G. L.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 442 KB
Your tags:
english, 1992
45
Statistical theory of electron densities at nonzero temperatures
Hoffman, Gary G.
,
Harris, Robert A.
,
Pratt, Lawrence R.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 232 KB
Your tags:
english, 1992
46
Electron thermalization distance distributions and thermal electron mobilities in dense liquid isobutane
Yoshinari, Takehisa
,
Gee, Norman
,
Freeman, Gordon R.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 353 KB
Your tags:
english, 1992
47
Valence and core region energies of atoms in Hartree–Fock theory
Fliszár, S.
,
Desmarais, N.
,
Dancausse, G.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 600 KB
Your tags:
english, 1992
48
Atomic orbital-wise characterization of the vibronic attractive interaction in a model of an oxygen-containing organic polymer
Tachibana, Akitomo
,
Ishikawa, Shigeru
,
Sahara, Wataru
,
Yamabe, Tokio
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 457 KB
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english, 1992
49
A GTO basis set calculation of properties of the continuum. Photoionization and resonances of He
Moccia, Roberto
,
Spizzo, Pietro
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 434 KB
Your tags:
english, 1992
50
Relativistic many-body perturbation theory using discrete basis expansion method: accurate representation of second-order energy of Xe atom with contracted well-tempered Gaussian basis set
Ishikawa, Yasuyuki
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 304 KB
Your tags:
english, 1992
51
Infrared intensities of liquids. IX. The Kramers–Kronig transform, and its approximation by the finite Hilbert transform via fast Fourier transforms
Bertie, John E.
,
Zhang, Shuliang L.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 736 KB
Your tags:
english, 1992
52
Dynamical barriers to transport in pulsed spin systems: quantum–classical correspondence in the kicked top
Boorstein, J. L.
,
Uzer, T.
Journal:
Canadian Journal of Chemistry
Year:
1992
Language:
english
File:
PDF, 564 KB
Your tags:
english, 1992
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