Quantum-mechanical calculations of atoms charge state in Cd2P3Cl(Br,I) single crystals

2003 ◽  
Vol 13 (0) ◽  
pp. 95-105
Author(s):  
В. М. Жихарев ◽  
І. Д. Сейковський
Keyword(s):  
Single Crystals ◽  
Charge State ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

2001 ◽  
Vol 567-568 ◽  
pp. 375-384 ◽  
Author(s):  
K.L Bak ◽  
A Halkier ◽  
P Jørgensen ◽  
J Olsen ◽  
T Helgaker ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Coulomb Hole

On the error of approximations in quantum mechanics. I. General theory

1965 ◽  
Vol 257 (1081) ◽  
pp. 309-326 ◽  
Keyword(s):  
Quantum Mechanics ◽  
General Theory ◽  
Computer Applications ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Density Matrices ◽  
Single Error

General formulas for estimating the errors in quantum-mechanical calculations are given in the formalism of density matrices. Some properties of the traces of matrices are used to simplify the estimating and to indicate a way of obtaining a better approximation. It is shown that the simultaneous correction of all the equations to be fulfilled leads in most cases to a faster convergence than the exact fulfilment of some of the equations and approximating stepwise to some of the others. The corrective formulas contain only direct operations of the matrices occurring and so they are advantageous in computer applications. In the last section a ‘subjective error’ definition is given and by taking into account the weight of the errors of the several equations a faster convergence and a single error quantity is obtained. Some special applications of the method will be published later.

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