scholarly journals The local electron affinity for non-minimal basis sets

2010 ◽  
Vol 16 (7) ◽  
pp. 1231-1238 ◽  
Author(s):  
Timothy Clark
Keyword(s):  
Electron Affinity ◽  
Basis Sets ◽  
Local Electron ◽  
Minimal Basis ◽  
Local Electron Affinity

scholarly journals Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon

2019 ◽  
Vol 123 (25) ◽  
pp. 5242-5248 ◽  
Author(s):  
George Schoendorff ◽  
Aaron C. West ◽  
Michael W. Schmidt ◽  
Klaus Ruedenberg ◽  
Mark S. Gordon
Keyword(s):  
Basis Sets ◽  
Minimal Basis

Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10

2004 ◽  
Vol 120 (6) ◽  
pp. 2638-2651 ◽  
Author(s):  
W. C. Lu ◽  
C. Z. Wang ◽  
M. W. Schmidt ◽  
L. Bytautas ◽  
K. M. Ho ◽  
...  
Keyword(s):  
Basis Sets ◽  
Minimal Basis

The simplified ab initio method calculation of linear polarizability

1973 ◽  
Vol 26 (5) ◽  
pp. 921 ◽  
Author(s):  
RD Brown ◽  
GR Williams
Keyword(s):  
Ab Initio ◽  
Small Molecules ◽  
Basis Set ◽  
Basis Sets ◽  
Orbital Method ◽  
Polarizability Anisotropy ◽  
Minimal Basis ◽  
Hartree Fock ◽  
Numerical Performance ◽  
Experimental Values

The simplified ab-initio molecular-orbital method described previously is particularly suited to the calculation of polarizabilities by the non-perturbative coupled Hartree-Fock technique. Trial calculations on CO and HF, for which comparison with corresponding ab-initio calculations is possible, show that the method gives an adequate numerical performance. Minimal basis set calculations in general tend to give values that are considerably too low because of inadequate flexibility of the basis and this is the origin of the large discrepancy between theory and experiment, especially for small molecules. ��� Results are also reported for N2O and O3. For these larger systems the SAI results with minimal basis sets are noticeably nearer experimental values. The polarizability anisotropy for N2O is particularly well reproduced by the SAI method. �

Structural, Spectroscopic, and Energetic Parameters of Diatomic Molecules Having Astrophysical Importance

2017 ◽  
Vol 72 (10) ◽  
pp. 923-932
Author(s):  
Kevin Gooniah ◽  
Hanshika Jhurree ◽  
Dooshika Shiwpursad ◽  
Lydia Rhyman ◽  
Ibrahim A. Alswaidan ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Electron Affinity ◽  
Density Functional ◽  
Diatomic Molecules ◽  
Rotational Constant ◽  
Equilibrium Structure ◽  
Basis Sets ◽  
Ionisation Potential ◽  
Harmonic Frequency ◽  
Theoretical Understanding

AbstractThis research investigates molecular parameters such as equilibrium structure, dipole moment, rotational constant, harmonic frequency, adiabatic electron affinity, atomisation energy, and ionisation potential of some identified diatomic molecules in interstellar/circumstellar medium. A theoretical understanding of the molecular properties of the investigated molecules is obtained using the popular B3LYP hybrid density functional with four basis sets: 6-311++G(2df,2pd), 6-311++G(3df,3pd), cc-pVTZ, and aug-cc-pVTZ. The computed data conform very well with available experimental and theoretical results. The accuracy of the B3LYP functional on the studied molecular systems are ±0.006 Å for the bond length, ±0.044 D for the dipole moment, ±0.854 GHz for the rotational constant, ±59 cm−1 for the harmonic frequency, ±2.03 kcal/mol for the electron affinity, ±4.74 kcal/mol for atomisation energy, and ±3.19 kcal/mol for ionisation potential.

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