A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation

1976 ◽  
Vol 10 (2) ◽  
pp. 325-340 ◽  
Author(s):  
Kazuo Kitaura ◽  
Keiji Morokuma
Keyword(s):  
Molecular Interactions ◽  
Energy Decomposition ◽  
Hartree Fock ◽  
Decomposition Scheme ◽  
New Energy

scholarly journals New Transition and Energy Levels of Three-Times Ionized Krypton (Kr IV)

Atoms ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 48
Author(s):  
M. Raineri ◽  
M. Gallardo ◽  
J. Reyna Almandos ◽  
A. G. Trigueiros ◽  
C. J. B. Pagan
Keyword(s):  
Transition Probabilities ◽  
Energy Levels ◽  
Pulsed Discharge ◽  
Core Polarization ◽  
Polarization Effects ◽  
Hartree Fock ◽  
Theta Pinch ◽  
New Energy ◽  
First Time

A capillary pulsed-discharge and a theta-pinch were used to record Kr spectra in the region of 330–4800 Å. A set of 168 transitions of these spectra were classified for the first time. We extended the analysis to twenty-five new energy levels belonging to 3s23p24d, 3s23p25d even configurations. We calculated weighted transition probabilities (gA) for all of the experimentally observed lines and lifetimes for new energy levels using a relativistic Hartree–Fock method, including core-polarization effects.

scholarly journals Extended analysis of Xe VII and Xe VIII

2017 ◽  
Vol 95 (9) ◽  
pp. 805-810 ◽  
Author(s):  
M. Raineri ◽  
M. Gallardo ◽  
J. Reyna Almandos ◽  
C.J.B. Pagan ◽  
R. Sarmiento
Keyword(s):  
Light Source ◽  
Energy Levels ◽  
Excited Configuration ◽  
Pulsed Discharge ◽  
Hartree Fock ◽  
The Core ◽  
New Energy ◽  
Extended Analysis ◽  
First Time ◽  
Atomic Parameters

A pulsed discharge light source to study the six and seven times ionized xenon spectra in the 419–4642 Å region was used. A set of 40 transitions of Xe VII and 25 transitions of Xe VIII were classified for the first time. We revised the values for the previously known energy levels and extended the analysis for Xe VII to 10 new energy levels belonging to 5s6d, 5s7s and 5s7p, 4d95s25p even and odd configurations, respectively. Seven new energy levels of the core excited configuration 4d95s5d of Xe VIII are presented. For the prediction of the atomic parameters, energy levels, and transition, relativistic Hartree–Fock calculations were used.

Implementation of the interacting quantum atoms energy decomposition with the CASPT2 method

2021 ◽  
Author(s):  
Jesús Jara-Cortés ◽  
Edith Leal-Sánchez ◽  
Evelio Francisco ◽  
Jose A. Perez-Pimienta ◽  
Ángel Martín Pendás ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Real Space ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Energy Decomposition ◽  
Complete Active Space ◽  
Active Space ◽  
Decomposition Scheme ◽  
Interacting Quantum Atoms ◽  
Second Order Perturbation Theory

We present an implementation of the interacting quantum atoms energy decomposition scheme (IQA) with the complete active space second-order perturbation theory (CASPT2). This combination yields a real-space interpretation tool with...

Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

2014 ◽  
Vol 119 (29) ◽  
pp. 9056-9067 ◽  
Author(s):  
Marwa H. Farag ◽  
Manuel F. Ruiz-López ◽  
Adolfo Bastida ◽  
Gérald Monard ◽  
Francesca Ingrosso
Keyword(s):  
Interaction Energy ◽  
Energy Decomposition ◽  
Decomposition Scheme ◽  
Hydration Effect

A multireference energy decomposition scheme with respect to fragment valence states

1984 ◽  
Vol 64 (4) ◽  
pp. 259-263 ◽  
Author(s):  
F. Bernardi ◽  
A. Bottoni ◽  
M. A. Robb
Keyword(s):  
Energy Decomposition ◽  
Decomposition Scheme ◽  
Valence States

scholarly journals Extended Analysis of Ar III and Ar IV

Atoms ◽  
2018 ◽  
Vol 6 (3) ◽  
pp. 47 ◽  
Author(s):  
Mónica Raineri ◽  
Roberto Mejia Castellanos ◽  
Mario Gallardo ◽  
Jorge Reyna Almandos
Keyword(s):  
Light Source ◽  
Transition Probabilities ◽  
Energy Levels ◽  
Pulsed Discharge ◽  
Hartree Fock ◽  
New Energy ◽  
Extended Analysis ◽  
First Time

A pulsed discharge light source was used to study the two and three times ionized argon (Ar II, Ar III) spectra in the 480–6218 Å region. A set of 129 transitions of Ar III and 112 transitions of Ar IV were classified for the first time. We extended the analysis of Ar III to five new energy levels belonging to 3s23p34d, 3s23p35s odd configurations. For Ar IV, 10 new energy levels of the 3s23p23d and 3s23p24p even and odd configurations, respectively, are presented. For the prediction of energy levels, line transitions, and transition probabilities, relativistic Hartree–Fock calculations were used.

scholarly journals Nature and strength of chalcogen–π bonds

2018 ◽  
Vol 20 (43) ◽  
pp. 27592-27599 ◽  
Author(s):  
Marco Bortoli ◽  
Shah Masood Ahmad ◽  
Trevor A. Hamlin ◽  
F. Matthias Bickelhaupt ◽  
Laura Orian
Keyword(s):  
Molecular Orbital ◽  
Model Systems ◽  
Bonding Mechanism ◽  
Molecular Orbital Theory ◽  
Energy Decomposition ◽  
Orbital Theory ◽  
Decomposition Scheme

We have analyzed the chalcogen–π bonding mechanism in a systematic series of model systems through Kohn–Sham molecular orbital theory and a quantitative energy decomposition scheme.

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