Ab initio molecular orbital calculation of fe-porphine with a double zeta basis set

The intermolecular interaction for ammonia-lithium ion has been investigated based on the LCAO-MO-SCF method, with double zeta basis set including polarization. The potential functions were constructed firstly from 50 ammonia configuration. Then 50 additional random configurations were added to test the quality of the function. The results show that even 100 configurations are not enough to obtain convergency, but the quality of the function obtained by well-selected points of the surface is already sufficient for simulation purposes.

Download Full-text

Ab initio molecular orbital calculation of the hydrogen peroxide dimer: study of basis set superposition error

The Journal of Physical Chemistry ◽

10.1021/j100131a018 ◽

1993 ◽

Vol 97 (29) ◽

pp. 7499-7504 ◽

Cited By ~ 14

Author(s):

J. A. Dobado ◽

Jose Molina Molina

Keyword(s):

Hydrogen Peroxide ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculation ◽

Basis Set ◽

Basis Set Superposition Error

Download Full-text

The Molecular and Electronic Structure of Tetrasulphur-dinitride; a Study by ab initio Molecular Orbital Methods and Photoelectron Spectroscopy

Zeitschrift für Naturforschung A ◽

10.1515/zna-1982-0913 ◽

1982 ◽

Vol 37 (9) ◽

pp. 1061-1067 ◽

Cited By ~ 6

Author(s):

Michael H. Palmer ◽

Woon Ming Lau ◽

Nicholas P. C. Westwood

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Photoelectron Spectroscopy ◽

Basis Set ◽

Molecular Orbital Calculations ◽

Koopmans Theorem ◽

Double Zeta ◽

Reasonable Prediction ◽

Excitation Processes ◽

Molecular And Electronic Structure

Abstract The He (I) photoelectron spectrum of gaseous S4N2 is reported, and an assignment is made on the basis of the correlation with ab initio molecular orbital calculations. The latter, based upon the recently optimised geometry of Cѕ symmetry, used both a large basis set of greater than double zeta quality, together with configuration for both the ground state and the ionised states. The Koopmans’ Theorem order gives a reasonable prediction of the order of states for most of the low energy ionised states; beyond IP5 additional states involving excitation processes in conjunction with ionisation were computed. The numerical agreement between the observed IP’s and the CI value is reasonable.

Download Full-text

Sulfonamidyls, 4. Ab Initio MO Calculations on Sulfonyl and Carbonyl Substituted Aminyl Radicals

Zeitschrift für Naturforschung B ◽

10.1515/znb-1981-0232 ◽

1981 ◽

Vol 36 (2) ◽

pp. 279-281 ◽

Cited By ~ 7

Author(s):

Herman Teeninga ◽

Wim C. Nieuwpoort ◽

Jan B. F. N. Engberts

Keyword(s):

Ab Initio ◽

Hyperfine Splitting ◽

Relative Magnitude ◽

Basis Set ◽

Mo Calculations ◽

Aminyl Radicals ◽

Ab Initio Mo Calculations ◽

Double Zeta ◽

Double Zeta Basis ◽

Ab Initio Mo

Abstract The relative magnitude of the nitrogen hyperfine splitting constants of sulfonamidyls and carboxamidyls is rationalized in terms of the results of ab initio MO calculations using the "double zeta" basis set of Roos and Siegbahn.

Download Full-text

Allowed and Forbidden Reaction Paths for the H2 + D2 Exchange Reaction

Canadian Journal of Chemistry ◽

10.1139/v75-075 ◽

1975 ◽

Vol 53 (4) ◽

pp. 549-555 ◽

Cited By ~ 8

Author(s):

James S. Wright

Keyword(s):

Transition Metal ◽

Transition State ◽

Exchange Reaction ◽

Barrier Height ◽

Dissociation Energy ◽

Basis Set ◽

Reaction Paths ◽

Double Zeta ◽

Double Zeta Basis

Symmetry arguments and abinitio s.c.f. calculations (double-zeta basis set) are used to show that the exchange reaction H2+ D2 → 2HD could proceed in a concerted fashion through a six-center transition state. The computed barrier height of 90 kcal/mol for this process lies below the experimental dissociation energy of H2 (but above the computed dissociation energy) and also below the energy required for exchange through a four-center transition state. Either the termolecular(2 + 2 + 2 ) or bimolecular(4 + 2 ) cycloadditions are thermally allowed. The presence of a transition metal would allow the reaction to proceed through a four-center geometry, leading to the formation of a possibly stable metal-H4 complex.

Download Full-text