Ab Initio Calculation of Amide Carbonyl Stretch Vibrational Frequencies in Solution with Modified Basis Sets. 1.N-Methyl Acetamide

AbstractAn analytical pair potential function for the system Cu(II)-water has been derived by means of ab initio calculation of the corresponding energy surface, using double zeta + polarization basis sets and effective core potentials. Tests on the function show that it should be reliable for use in Monte Carlo or molecular dynamics simulations.

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Ab initio calculation of vibrational frequencies of GexSe1−x glass

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2007.08.053 ◽

2008 ◽

Vol 354 (15-16) ◽

pp. 1744-1750 ◽

Cited By ~ 12

Author(s):

Nor Aiyyuhal Jemali ◽

Hasan Abu Kassim ◽

V. Radhika Devi ◽

Keshav N. Shrivastava

Keyword(s):

Ab Initio ◽

Ab Initio Calculation ◽

Vibrational Frequencies

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Ab initio calculation of harmonic vibrational frequencies and intensities of molecules containing atoms of the third period of the periodic table. I. hydrogen sulfide and sulfur dioxide

International Journal of Quantum Chemistry ◽

10.1002/qua.560360823 ◽

2009 ◽

Vol 36 (S23) ◽

pp. 187-197

Author(s):

John E. Bloor

Keyword(s):

Hydrogen Sulfide ◽

Sulfur Dioxide ◽

Ab Initio ◽

Periodic Table ◽

Ab Initio Calculation ◽

Vibrational Frequencies ◽

The Third

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An Xα ab initio Calculation of the Charge and Spin-Density in Cs3Mo(NCS)6 Crystals Compared With Experiment

Australian Journal of Chemistry ◽

10.1071/ch9901097 ◽

1990 ◽

Vol 43 (6) ◽

pp. 1097 ◽

Cited By ~ 4

Author(s):

BN Figgis ◽

PA Reynolds

Keyword(s):

Charge Transfer ◽

Electric Field ◽

Ab Initio ◽

External Electric Field ◽

Ab Initio Calculation ◽

Spin Transfer ◽

Basis Sets ◽

Simple Basis ◽

Metal Ligand ◽

Complex Ion

We have performed ab initio discrete variational Xα calculations on a Cs18[Mo(NCS)6]15+ cluster, with the external electric field appropriate for a Cs3Mo(NCS)6 crystal. The calculations show both σ and π bonding, and also the participation of diffuse molybdenum- centred orbitals . Compared with the charge density experiment these effects are qualitatively correct but are underestimated. We performed further calculations successively removing the external electric field and the 18 Cs+ neighbours . The effects on the calculated metal- ligand bonding in the complex ion are negligible. This is not in agreement with experiment, so that these calculations which invoke only electrostatic effects and orthogonality with neighbouring ions and which also use only simple basis sets are not adequate. Further calculations on the Cr(NCS)63- and W(NCS)63- ions show increasing covalence from chromium to tungsten as expected. The spin transfer to the ligand is calculated to triple, but charge transfer is almost constant.

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