A General Formulation for the Evaluation of Two-center Moment Integral-An Extension

1967 ◽  
Vol 22 (11) ◽  
pp. 1700-1704
Author(s):  
Walter A. Yeranos
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Atomic Orbitals ◽  
Previous Formulation ◽  
Moment Integral ◽  
Inorganic And Organic

In two recent studies 1,2 we presented a general formulation for the evaluation of two-center moment integrals as well as the rotational properties of s, p, and d atomic orbitals needed in the quantum mechanical calculations of one-electron properties. In the present investigation, we extend the scope of our previous formulation by presenting a series of tabulations useful both to inorganic and organic chemists.

The Quantum-mechanical Calculation of One-electron Properties

1959 ◽  
Vol 14 (4) ◽  
pp. 311-318 ◽  
Author(s):  
Aron Kuppermann ◽  
Martin Karplus ◽  
Leonard M. Isaacson
Keyword(s):  
Nuclear Charge ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Mechanical Calculation ◽  
Atomic Orbitals ◽  
Quantum Numbers ◽  
Computer Calculations ◽  
The One ◽  
Moment Integral ◽  
Integral Formulae

Two-center moment integrals for SLATER-type atomic orbitals are explicitly expressed in terms of a general formula involving the three quantum numbers and the effective nuclear charge of each of the two orbitals, the internuclear distance, and the usual A and B functions. A corresponding expression for one-center moment integrals is also given. The use of the one- and two-center moment integral formulae in digital computer calculations is discussed.

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
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