Embedded Configuration Interaction Description of CO on Cu(111):  Resolution of the Site Preference Conundrum

2008 ◽  
Vol 112 (12) ◽  
pp. 4649-4657 ◽  
Author(s):  
Sahar Sharifzadeh ◽  
Patrick Huang ◽  
Emily Carter
Keyword(s):  
Configuration Interaction ◽  
Site Preference ◽  
Embedded Configuration

MNDO CI study of the photoisomerization of pentadieniminium

1990 ◽  
Vol 55 (12) ◽  
pp. 2874-2879 ◽  
Author(s):  
Peter Ertl
Keyword(s):  
Schiff Base ◽  
Double Bond ◽  
Configuration Interaction ◽  
Mndo Method ◽  
Double Bonds

Photoisomerization mechanism in model retinal-like protonated Schiff base pentadieniminium was investigated by using MNDO method with configuration interaction. Isomerizations around various double bonds were studied and twisted biradical geometries in S0 and S1 states were optimized. Photoisomerization proceeds exclusively around the central double bond where the twisted S1 state is strongly stabilized and the S0-S1 gap is minimal.

The Importance of Photodissociative Trichloromethanol for Atmospheric Chemistry

2003 ◽  
Vol 68 (12) ◽  
pp. 2297-2308 ◽  
Author(s):  
Max Mühlhäuser ◽  
Melanie Schnell ◽  
Sigrid D. Peyerimhoff
Keyword(s):  
Energy Range ◽  
Excited States ◽  
Atmospheric Chemistry ◽  
Configuration Interaction ◽  
Configuration Interaction Calculations

Multireference configuration interaction calculations are carried out for ground and excited states of trichloromethanol to investigate two important photofragmentation processes relevant to atmospheric chemistry. For CCl3OH five low-lying excited states in the energy range between 6.1 and 7.1 eV are found to be highly repulsive for C-Cl elongation leading to Cl2COH (X2A') and Cl (X2P). Photodissociation along C-O cleavage resulting in Cl3C (X2A') and OH (X2Π) has to overcome a barrier of about 0.8 eV (13A'', 11A'') and 1.2 eV (13A') because the low-lying excited states 11A'', 13A' and 13A'' become repulsive only after elongating the C-O bond by about 0.3 Å.

Erratum: Pseudospectral full configuration interaction [J. Chem. Phys. 97, 1876 (1992)]

1993 ◽  
Vol 99 (5) ◽  
pp. 4238-4238 ◽  
Author(s):  
Todd J. Martinez ◽  
Aseem Mehta ◽  
Emily A. Carter
Keyword(s):  
Configuration Interaction ◽  
Chem Phys ◽  
Full Configuration Interaction

Site preference and atomic ordering in the ternary Rh5Ga2As: first-principles calculations

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nilanjan Roy ◽  
Sucharita Giri ◽  
Harshit ◽  
Partha P. Jana
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Density Functional ◽  
Structure Type ◽  
Site Preference ◽  
X Ray Diffraction ◽  
Atomic Ordering ◽  
Functional Theory ◽  
The Stability ◽  
Bonding Characteristics

Abstract The site preference and atomic ordering of the ternary Rh5Ga2As have been investigated using first-principles density functional theory (DFT). An interesting atomic ordering of two neighboring elements Ga and As reported in the structure of Rh5Ga2As by X-ray diffraction data only is confirmed by first-principles total-energy calculations. The previously reported experimental model with Ga/As ordering is indeed the most stable in the structure of Rh5Ga2As. The calculation detected that there is an obvious trend concerning the influence of the heteroatomic Rh–Ga/As contacts on the calculated total energy. Interestingly, the orderly distribution of As and Ga that is found in the binary GaAs (Zinc-blende structure type), retained to ternary Rh5Ga2As. The density of states (DOS) and Crystal Orbital Hamiltonian Population (COHP) are calculated to enlighten the stability and bonding characteristics in the structure of Rh5Ga2As. The bonding analysis also confirms that Rh–Ga/As short contacts are the major driving force towards the overall stability of the compound.

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