Variational Monte Carlo study of core-valence separation schemes for first-row atoms and positive ions /

All-electron partitioning of wave functions into products ^core^vai of core and valence parts in orbital space results in the loss of core-valence antisymmetry, uncorrelation of motion of core and valence electrons, and core-valence overlap. These effects are studied with the variational Monte Carlo method using appropriately designed wave functions for the first-row atoms and positive ions. It is shown that the loss of antisymmetry with respect to interchange of core and valence electrons is a dominant effect which increases rapidly through the row, while the effect of core-valence uncorrelation is generally smaller. Orthogonality of the core and valence parts partially substitutes the exclusion principle and is absolutely necessary for meaningful calculations with partitioned wave functions. Core-valence overlap may lead to nonsensical values of the total energy. It has been found that even relatively crude core-valence partitioned wave functions generally can estimate ionization potentials with better accuracy than that of the traditional, non-partitioned ones, provided that they achieve maximum separation (independence) of core and valence shells accompanied by high internal flexibility of ^core and Wvai- Our best core-valence partitioned wave function of that kind estimates the IP's with an accuracy comparable to the most accurate theoretical determinations in the literature.

Calculation of nondifferential properties for atomic ground states /

A new method for sampling the exact (within the nodal error) ground state distribution and nondiflPerential properties of multielectron systems is developed and applied to firstrow atoms. Calculated properties are the distribution moments and the electronic density at the nucleus (the 6 operator). For this purpose, new simple trial functions are developed and optimized. First, using Hydrogen as a test case, we demonstrate the accuracy of our algorithm and its sensitivity to error in the trial function. Applications to first row atoms are then described. We obtain results which are more satisfactory than the ones obtained previously using Monte Carlo methods, despite the relative crudeness of our trial functions. Also, a comparison is made with results of highly accurate post-Hartree Fock calculations, thereby illuminating the nodal error in our estimates. Taking into account the CPU time spent, our results, particularly for the 8 operator, have a relatively large variance. Several ways of improving the eflSciency together with some extensions of the algorithm are suggested.

Diffusion Monte Carlo study of electronic properties for H and Be atoms /

We examined three different algorithms used in diffusion Monte Carlo (DMC) to study their precisions and accuracies in predicting properties of isolated atoms, which are H atom ground state, Be atom ground state and H atom first excited state. All three algorithms — basic DMC, minimal stochastic reconfiguration DMC, and pure DMC, each with future-walking, are successfully impletmented in ground state energy and simple moments calculations with satisfactory results. Pure diffusion Monte Carlo with future-walking algorithm is proven to be the simplest approach with the least variance. Polarizabilities for Be atom ground state and H atom first excited state are not satisfactorily estimated in the infinitesimal differentiation approach. Likewise, an approach using the finite field approximation with an unperturbed wavefunction for the latter system also fails. However, accurate estimations for the a-polarizabilities are obtained by using wavefunctions that come from the time-independent perturbation theory. This suggests the flaw in our approach to polarizability estimation for these difficult cases rests with our having assumed the trial function is unaffected by infinitesimal perturbations in the Hamiltonian.

Studies of some cocondensations of nickel atoms with unsaturated organic ligands and with mixed ligand systems

The cocondensation of nickel with a number of unsaturated ligands was studied, as was the cocondensation with a number of mixed ligand systems. Enamines were found not to react with nickel while acrylonitrile was polymerized. In the mixed ligand syst.ems different products were obtained than when the ligands were cocondensed individually. Cocondensations of benzyl halide/allyl halide mixtures gave unstable products that were not observed when the halides were cocondensed individually. The effect of Kao-Wool insulation on nickel/benzyl halide cocondensations was found to be significant. Kao-Wool caused the bulk of the benzyl halide to be polymeri zed to a number of poly-benzylic species. An alkali metal reactor was designed for the evaporation of sodium and potassium atoms into cold solutions of metal halide and an or ganic substrate. This apparatus was used to synthesize Ni(P¢3 )3' but proved unsuccessful for synthesizing a nickel-enamine compound.

Quantum Monte Carlo study of electrostatic polarizabilities of H and He atoms /

The infinitesimal differential quantum Monte Carlo (QMC) technique is used to estimate electrostatic polarizabilities of the H and He atoms up to the sixth order in the electric field perturbation. All 542 different QMC estimators of the nonzero atomic polarizabilities are derived and used in order to decrease the statistical error and to obtain the maximum efficiency of the simulations. We are confident that the estimates are "exact" (free of systematic error): the two atoms are nodeless systems, hence no fixed-node error is introduced. Furthermore, we develope and use techniques which eliminate systematic error inherent when extrapolating our results to zero time-step and large stack-size. The QMC results are consistent with published accurate values obtained using perturbation methods. The precision is found to be related to the number of perturbations, varying from 2 to 4 significant digits.

The annual volunteer and service militia list of Canada, 1st March, 1867 /

At head of title: By Authority.

Laura Secord: a study in Canadian patriotism : being an address delivered before the Canadian Club, of Winnipeg, May 1st, 1907 /

Cover title.

The Gleaner and Niagara Newspaper, January 1st, 1818

The Gleaner and Niagara Newspaper was a weekly paper in the town of Niagara-on-the-Lake that began publication December 4, 1817 and ceased in 1830. This bound volume has been divided by publication dates. Other dates included in the volume are: 1817 December 18 1817 December 25 1818 January 8 1818 January 15 1818 January 22 There is also a letter that was found inside the bound volume written by Andrew Heron on October 1 1817.

Memorandum - Report on operations of 1st Division against St. Mihiel Salient, 1918

A memorandum describing the days leading up to the Battle of Saint-Mihiel. The document describes 1. Statement of Operation, 2. Character of Terrain, 3. Initial Dispositions, 4. Suitability of Formations, 5. How such formations were, or could have been, best adapted to meet the changing conditions of combat and terrain, 6. Employment of Infantry Weapons, 7. Artillery Support, 8. Passage of Obstacles, 9. Passage of Lines, 10. Destruction of Opposition, 11. Fighting in Intermediate Zone, 12. Organization of Ground, 13. Liaison, 14. General Observations.

Interrogation of Prisoner - Heaquarters 1st Division, American Expeditionary Forces, 27 May 1918

A prisoner interrogation report dated 27 May 1918. The report reads: "I. PRISONER X. 1st. Battalion, 272 Res. Rogt., 82d Res. 1. CIRCUMSTANCES OF CAPTURE; Captured, while attempting to raid our trenches, at point 1719 at about 7A.M. 2. INFORMATION OBTAINED FROM PRISONER (a) Between point 1814 and point 175242 the German trenches appear to be held by three companies, each numbering 3 platoons, each platoon numbering about 40 men. Each company has 4 light machine guns in the first lines, these machine guns distributed along the first trench (one of them in particular is located at bond in hostile trench at point 17215 and another at about 17245. Each company, furthermore, has one platoon (weak in numbers) in support in the ravine north of Cantigny. These platoons are in dugouts dug into the side of the hill approximately between points 28215 and 2223. Each of these support platoons has two light machine guns at its disposal. Company commanders dugout is at some point along the line of dugouts occupied by the support platoons. Another company commander's dugout (Co.3) is at point 1815 about 15 meters behind the German trench which runs along the edge of the town of Cantigny. There is a communication trench between the cemetery at 2018 and the front line at 18179. It is believed that there is a machine gun at point 17245 kept in a dugout dug under the road. The reserve battalion is believed to be at a fairly great distance from the front (near Bouillancourt). The prisoner, on the other hand, states that it may have been moved up."

Alberta Price List No. 3., January 1st, 1925

A price list form for the Alberta Liquor Control Board from 1 January 1925. The price list includes "General Information" in regards to permits for individuals and special permits. The alcohol is then listed by category for pricing: Scotch Whisky, Irish Whisky, Rye Whisky, Bourbon Whisky, Rum, Gin, Brandy, Port, Native Wine, Italian (Type) Wines, Sherry, Claret, Burgundy, White Wine, Sparkling Wine, Vermouth, Cocktails, Liqueurs, Champagne, Bitters, Ale and Stout, Chinese Liquors.

Forty-Fourth Report of the Liquor Control Board of Ontario - April 1st, 1969 to March 31st, 1970

A report for 1 April 1969 to 31 March 1970 by the Liquor Control Board of Ontario. The report consists of following: Sales, Winers, Personnel, Stores, Permits, and Financial Statements.

Appointment of William Woodruff to be Ensign in the 1st Regiment of Lincoln Militia in the Niagara District

Appointment of William Woodruff to be Ensign in the 1st Regiment of Lincoln Militia in the Niagara District. This is signed by Francis Gore, Lieutenant Governor of the Province of Upper Canada. The document is quite stained and watermarked. The text is not affected, Nov. 5, 1815.