CH2 revisited

2004 ◽  
Vol 82 (6) ◽  
pp. 684-693 ◽  
Author(s):  
Apostolos Kalemos ◽  
Thom H Dunning Jr. ◽  
Aristides Mavridis ◽  
James F Harrison
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Potential Energy ◽  
Ab Initio ◽  
Key Words ◽  
State Of The Art ◽  
Basis Sets ◽  
Ab Initio Methods ◽  
H Channels ◽  
Potential Curves

The first four states of the CH2 molecule ([Formula: see text]3B1, ã1 A1, [Formula: see text]1A1, and [Formula: see text]1A1) are examined using state-of-the-art ab initio methods and basis sets. The construction of potential energy curves with respect to the C + H2 and CH + H channels provides significant clues to understanding the geometric and electronic structure of the above states. All of our numerical findings are in excellent agreement with the existing experimental data. Key words: CH2, MRCI, potential curves, vbL icons.

scholarly journals Electronic structure predictions in Bi-O-S systems

2015 ◽  
Vol 1 (1) ◽  
Author(s):  
Corentin Morice ◽  
Emilio Artacho ◽  
Siddharth S. Saxena
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Charge Carrier ◽  
Ab Initio ◽  
Carrier Density ◽  
Close Agreement ◽  
Charge Carrier Density ◽  
Ab Initio Methods ◽  
Calculated Density ◽  
Theoretical Results

AbstractBi4O4S3 was the first superconductor discovered in the BiS2 family of novel superconductors. The subfamily of Bi-O-S systems now expanded andwas probed both theoretically and experimentally. Here we review the experimentalwork done on the Bi-O-S compounds, and compare it with theoretical results obtained using ab-initio methods. In particular we calculate the charge carrier density using an ab-initio calculated density of states, and find a really close agreement with experimental data.

Borinine (Borabenzene): Its Structure and Vibrational Spectrum. A Quantumchemical Study

1987 ◽  
Vol 42 (4) ◽  
pp. 352-360 ◽  
Author(s):  
Gerhard Raabe ◽  
Wolfgang Schleker ◽  
Eberhard Heyne ◽  
Jörg Fleischhauer
Keyword(s):  
Electronic Structure ◽  
Vibrational Spectrum ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Photoelectron Spectrum ◽  
High Reactivity ◽  
Basis Sets ◽  
Rare Gas ◽  
Ab Initio Theory ◽  
Semiempirical Mndo

Recently we reported the results of some semiempirical and ab initio studies in which we compared the electronic structure of the hitherto unknown borinine with those of benzene and pyridine. The results of our calculations led us to the conclusion that the elusive nature of borabenzene is caused by its high reactivity, which might at least in part be due to the pronounced σ acceptor properties of a low-lying σ* molecular orbital.We now present the results of further ab initio and semiempirical (MNDO) investigations in which we performed full geometry optimizations for the molecule using two different basis sets (STO-3G, 4-31G) and also calculated the vibrational spectra of the 10B and 11B isotopomeric borabenzene molecules at the 4-31 G level of ab initio theory and with the semiempirical MNDO method.The calculated vibrational spectrum might be helpful to the experimentalist in identifying the molecule, for example trapped in a rare gas matrix among the side products.The calculated orbital energies can be useful in identifying the molecule by means of its photoelectron spectrum.

The structure and energetics of low-lying states of RCO and RNN free radicals

1977 ◽  
Vol 55 (5) ◽  
pp. 863-868 ◽  
Author(s):  
N. Colin Baird ◽  
Harish B. Kathpal
Keyword(s):  
Experimental Data ◽  
Free Radicals ◽  
Hydrogen Atom ◽  
Ab Initio ◽  
Open Shell ◽  
Basis Set ◽  
Basis Sets ◽  
Mo Calculations ◽  
Decomposition Products ◽  
Ab Initio Mo Calculations

The important geometrical variables in the structures of the lowest 2A′ and 2A′′ states of the free radicals HCO, CH3CO, NH2CO, HNN, and CH3NN have been determined by ab initio MO calculations using the STO-3G basis set. The energy differences between the states, and the energies of the radicals relative to their decomposition products and relative to their hydrogen atom addition products, are reported using both STO-3G and 4-31G basis sets in the restricted open-shell calculations. The trends in these results and their relation to available experimental data are discussed.

The Smallest “Aurophilic Species”

2009 ◽  
Vol 64 (4) ◽  
pp. 388-394 ◽  
Author(s):  
Raphael J. F. Berger
Keyword(s):  
Ab Initio ◽  
Molecular Species ◽  
Structural Parameters ◽  
Relativistic Effects ◽  
Closed Shell ◽  
Basis Sets ◽  
Ab Initio Methods ◽  
Relativistic Treatment ◽  
Highly Correlated ◽  
Formation Energies

The existence of the C2v symmetric closed-shell di[gold(I)]hydronium cation [Au2H]+ (1), is predicted. It is shown that 1 is the smallest possible molecular species containing aurophilic contacts. Equilibrium structural parameters, vibrational frequencies and formation energies of 1 from Au+ and AuH, have been calculated, employing a series of highly correlated but available standard relativistic ab initio methods up to CCSD(T) level of theory and all-electron basis sets of quadruple-ζ quality with double polarizations. Relativistic effects have been taken into account by employing pseudorelativistic electron core potentials (ECP) or a scalar relativistic treatment using a Douglas-Kroll-Heß Hamiltonian of 2nd, 3rd and 4th order (DKH2, DKH3, DKH4).

Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs

2005 ◽  
Vol 45 (1) ◽  
pp. 106-114 ◽  
Author(s):  
Tatiana I. Netzeva ◽  
Aynur O. Aptula ◽  
Emilio Benfenati ◽  
Mark T. D. Cronin ◽  
Giuseppina Gini ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Organic Chemicals ◽  
Ab Initio Methods

scholarly journals Photodissociation of the CH3O and CH3S radical molecules: an ab initio electronic structure study

2017 ◽  
Vol 19 (46) ◽  
pp. 31245-31254 ◽  
Author(s):  
A. Bouallagui ◽  
A. Zanchet ◽  
O. Yazidi ◽  
N. Jaïdane ◽  
L. Bañares ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Structure Study ◽  
Spin Orbit ◽  
Energy Surfaces ◽  
Ab Initio Electronic Structure

Potential-energy surfaces and spin–orbit couplings involved in the photodissociation of the CH3O and CH3S radicals have been investigated.

MCD spectroscopy and TD-DFT calculations of a naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer

2013 ◽  
Vol 17 (06n07) ◽  
pp. 489-500 ◽  
Author(s):  
John Mack ◽  
Xu Liang ◽  
Tatiana V. Dubinina ◽  
Larisa G. Tomilova ◽  
Tebello Nyokong ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Singlet Oxygen ◽  
Magnetic Circular Dichroism ◽  
Basis Sets ◽  
Naphthalene Ring ◽  
B3lyp Functional ◽  
Td Dft

Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of an alkyl-substituted naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer. An analysis of the MCD spectrum of the naphthalene-ring-bridged dimer relative to those of benzene-bridged compounds reported previously, demonstrates that there is a significantly weaker interaction between the two phthalocyanine rings. TD-DFT results obtained using the B3LYP functional with 6–31G basis sets were found to be problematic. Closer agreement with the experimental data is obtained when the CAM-B3LYP functional is used instead. The naphthalene-ring-bridged compound is found to be unsuitable for use as a photosensitizer for the formation of singlet oxygen, because the ΦT values are negligible.

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