An extended basis set ab initio study of alkali metal cation–water clusters

1995 ◽  
Vol 103 (9) ◽  
pp. 3526-3542 ◽  
Author(s):  
David Feller ◽  
Eric D. Glendening ◽  
David E. Woon ◽  
Martin W. Feyereisen
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Metal Cation ◽  
Water Clusters ◽  
Alkali Metal Cation ◽  
Basis Set ◽  
Ab Initio Study ◽  
Extended Basis

An Ab Initio Investigation of the Structure and Alkali Metal Cation Selectivity of 18-Crown-6

1994 ◽  
Vol 116 (23) ◽  
pp. 10657-10669 ◽  
Author(s):  
Eric D. Glendening ◽  
David Feller ◽  
Mark A. Thompson
Keyword(s):  
Alkali Metal ◽  
Ab Initio ◽  
Metal Cation ◽  
Alkali Metal Cation ◽  
Cation Selectivity

Alkali Metal Cation Binding of Tetraethyl Resorcarene: An Ab Initio and Mass Spectrometry Study

2004 ◽  
Vol 16 (4) ◽  
pp. 293-297 ◽  
Author(s):  
Marko Mäkinen ◽  
Jukka-Pekka Jalkanen ◽  
Jussi Meriläinen ◽  
Pirjo Vainiotalo
Keyword(s):  
Mass Spectrometry ◽  
Alkali Metal ◽  
Ab Initio ◽  
Metal Cation ◽  
Alkali Metal Cation ◽  
Cation Binding ◽  
Mass Spectrometry Study

Effects of Basis Set Superposition Error on Optimized Geometries and Complexation Energies of Organo-Alkali Metal Cation Complexes

2009 ◽  
Vol 113 (2) ◽  
pp. 513-519 ◽  
Author(s):  
Chang Kon Kim ◽  
Hui Zhang ◽  
Sung Hoon Yoon ◽  
Jongok Won ◽  
Myung-Jin Lee ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Cation ◽  
Alkali Metal Cation ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Cation Complexes ◽  
Optimized Geometries

scholarly journals An extended basis set ab initio study of Li+(H2O)n, n=1–6

1994 ◽  
Vol 100 (7) ◽  
pp. 4981-4997 ◽  
Author(s):  
David Feller ◽  
Eric D. Glendening ◽  
Rick A. Kendall ◽  
Kirk A. Peterson
Keyword(s):  
Ab Initio ◽  
Basis Set ◽  
Ab Initio Study ◽  
Extended Basis

Conformational Preference in CH3, CH2F and CF3 Compounds of 1st and 2nd Row Elements

1986 ◽  
Vol 39 (5) ◽  
pp. 747 ◽  
Author(s):  
E Magnusson
Keyword(s):  
Ab Initio ◽  
Structural Relaxation ◽  
Basis Set ◽  
Ab Initio Study ◽  
Conformational Preference ◽  
Extended Basis

Energy changes and differences in geometries between the staggered and eclipsed conformations of methyl-, fluoromethyl - and trifluoromethyl - substituted compounds have been determined in a systematic ab initio study of compounds of first and second row elements. Geometry-optimized results at extended basis set level obtained on SiH3X, SiH2X-, PH3X+, PH2X, PHX-, SH2X+ and SHX species (X = CH3, CH2F, CF3) are compared with data on the corresponding first row compounds. The structural relaxation accompanying rotation in methyl compounds of second row elements is smaller than it is in compounds of the first row but for X = CF3 the geometrical changes are comparable. However, the relaxation contribution to energy is much smaller in the heavier compounds.

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