Contracted well-tempered Gaussian basis sets in SCF calculations on the ground and excited electronic states of neutral and ionized diatomic molecules containing first-row atoms

1990 ◽  
Vol 77 (3) ◽  
pp. 191-205 ◽  
Author(s):  
M. Klobukowski ◽  
T. W. Dingle ◽  
S. Huzinaga
Keyword(s):  
Diatomic Molecules ◽  
Electronic States ◽  
Basis Sets ◽  
Excited Electronic States ◽  
Gaussian Basis Sets ◽  
Scf Calculations

CORE-EXCITATION-INDUCED BOND BREAKING OF CHEMISORBED MOLECULES PROBED BY EMISSION OF IONS, NEUTRALS, AND ELECTRONS

2002 ◽  
Vol 09 (02) ◽  
pp. 759-768 ◽  
Author(s):  
P. FEULNER ◽  
M. ECKER ◽  
R. ROMBERG ◽  
R. WEIMAR ◽  
A. FÖHLISCH
Keyword(s):  
Excitation Energy ◽  
Noble Metals ◽  
Diatomic Molecules ◽  
Electronic States ◽  
Supplementary Information ◽  
Bond Breaking ◽  
Excited Electronic States ◽  
Core Excitation ◽  
Bond Dissociation

For selected examples of diatomic molecules chemisorbed on transition and noble metals [ N 2 on Ru(001) and Ni(111), CO on Ru(001) and Cu(111)], we survey core-induced bond breaking by N1s and O1s excitation. We demonstrate that supplementary information on the primarily excited electronic states and on the mechanism of bond dissociation is supplied by ions, neutral molecules and atoms, and decay electrons emitted upon electronic evolution. By comparing yields of neutrals and ions, and their translational energies as a function of excitation energy for the different systems, we discriminate between molecular and surface-induced aspects of bond dissociation. In particular we analyze the potential of the substrate–adsorbate interaction to enhance atom selectivity in core-excitation-induced bond breaking.

Structure and electronic properties of the doubly charged diatomic dications BeX2+ (X = Na, K)

2016 ◽  
Vol 94 (1) ◽  
pp. 1-8 ◽  
Author(s):  
Chedli Ghanmi ◽  
Mohamed Farjallah ◽  
Hamid Berriche ◽  
Abdullah G. Al-Sehemi
Keyword(s):  
Electronic Properties ◽  
Electronic States ◽  
Theoretical Data ◽  
Spectroscopic Properties ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Transition Dipole ◽  
Dependent Polarization ◽  
Avoided Crossings ◽  
Doubly Charged

The structural and electronic properties of the doubly charged diatomic dications BeX2+ (X = Na, K) have been systematically investigated. The ab initio calculations method is based on the use of non-empirical pseudopotentials for the Be2+, Na+, and K+ cores, Gaussian basis sets, and parameterized l-dependent polarization potentials. The potential energy curves and their spectroscopic properties for the low-lying electronic states of 2Σ+, 2Π, and 2Δ symmetries have been determined for the species BeNa2+ and BeK2+ for the first time. Results show, for each diatomic dication, that the ground and the first excited electronic states are repulsive. For both systems, for which no experimental and theoretical data are available, we discuss our results by comparing their potential energies with similar systems. Numerous avoided crossings between electronic states of 2Σ+ and 2Π symmetries have been localized and analyzed. Their existence is related to the interaction between the electronic states and to the charge transfer process between the two ionic structures Be(2+)X and Be(+)X(+). Furthermore, the transition dipole functions from the ground state to the 2-102Σ+ and between neighbor electronic states of 2Σ+ symmetry, revealed many abrupt changes, which are localized at particular distances corresponding to the positions of the avoided crossings.

Geometries of the ground and first excited triplet states of thioformaldehyde

1981 ◽  
Vol 59 (22) ◽  
pp. 3200-3203 ◽  
Author(s):  
John D. Goddard
Keyword(s):  
Ground State ◽  
Reasonable Agreement ◽  
Basis Sets ◽  
Triplet States ◽  
Gaussian Basis Sets ◽  
Excited Triplet ◽  
Polarization Functions ◽  
Scf Calculations ◽  
Split Valence ◽  
Excited Triplet States

The geometries of the S0 and T1 states of thioformaldehyde are determined by ab initio SCF calculations with Gaussian basis sets ranging from minimal to double ζ plus both diffuse and polarization functions. The ground state geometries are all in reasonable agreement with experiment but for the n → π* triplet state split valence or double ζ basis sets yield unreasonably long CS bond distances.

Contraction of Gaussian basis sets for second-row diatomic molecules

1999 ◽  
Vol 491 (1-3) ◽  
pp. 81-91 ◽  
Author(s):  
J.C Pinheiro ◽  
F.E Jorge ◽  
E.V.R de Castro
Keyword(s):  
Diatomic Molecules ◽  
Basis Sets ◽  
Gaussian Basis Sets

Contraction of the well-tempered Gaussian basis sets: The first-row diatomic molecules

1989 ◽  
Vol 10 (6) ◽  
pp. 753-769 ◽  
Author(s):  
T. W. Dingle ◽  
S. Huzinaga ◽  
M. Klobukowski
Keyword(s):  
Diatomic Molecules ◽  
Basis Sets ◽  
Gaussian Basis Sets
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