Theoretical study of the geometrical and vibrational properties of aniline by different semiempirical and ab initio methods: The ground state, the T1 triplet state and the D+ radical cation

1995 ◽  
Author(s):  
M. Castellà-Ventura ◽  
E. Kassab
Keyword(s):  
Triplet State ◽  
Ab Initio ◽  
Radical Cation ◽  
Ground State ◽  
Theoretical Study ◽  
Vibrational Properties ◽  
Ab Initio Methods

AB-INITIO THEORETICAL APPROACHES TO THE STRUCTURAL, ELECTRONIC AND VIBRATIONAL PROPERTIES OF SMALL CLUSTERS AND FULLERENES: THE STATE OF THE ART

1993 ◽  
Vol 04 (02) ◽  
pp. 227-237
Author(s):  
WANDA ANDREONI
Keyword(s):  
Ab Initio ◽  
Vibrational Spectra ◽  
Theoretical Study ◽  
State Of The Art ◽  
Electronic States ◽  
Vibrational Properties ◽  
Ab Initio Methods ◽  
Excited Electronic States ◽  
Theoretical Approaches ◽  
Small Clusters

A brief report is presented of recent advances in the theoretical study of clusters and fullerenes with ab-initio methods. Selected calculations of structural properties, excited electronic states and vibrational spectra will be discussed. The purpose is to compare different methods and clarify their specific powers and weaknesses.

scholarly journals Radiative cooling of H3O+ and its deuterated isotopologues

2016 ◽  
Vol 18 (37) ◽  
pp. 26268-26274 ◽  
Author(s):  
Vladlen V. Melnikov ◽  
Sergei N. Yurchenko ◽  
Jonathan Tennyson ◽  
Per Jensen
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Theoretical Study ◽  
Electronic Ground State ◽  
Radiative Cooling ◽  
Radiative Lifetimes ◽  
Hydronium Ion ◽  
Electronic Ground

In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state, we have made a theoretical study of the radiative lifetimes for the hydronium ion H3O+ and its deuterated isotopologues.

Ab-initio Calculation on Methylnitrenium Ion (CH3NH)+

1974 ◽  
Vol 29 (5) ◽  
pp. 832 ◽  
Author(s):  
R. Gunde ◽  
A. Ažman
Keyword(s):  
Triplet State ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Triplet States ◽  
Singlet And Triplet States

Abstract Ab initio calculation were carried out on the singlet and triplet states of the methylnitrenium ion. The triplet state is the ground state for all values of angle at nitrogen.

Noble gas hydrides in the triplet state: HNgCCO+ (Ng = He, Ne, Ar, Kr, and Xe)

2018 ◽  
Vol 20 (30) ◽  
pp. 20270-20279 ◽  
Author(s):  
Ayan Ghosh ◽  
Arijit Gupta ◽  
Rishabh Gupta ◽  
Tapan K. Ghanty
Keyword(s):  
Triplet State ◽  
Ab Initio ◽  
Ground State ◽  
Noble Gas ◽  
Electronic Ground State ◽  
Electronic Ground

Existence of noble gas-inserted ketenyl cations, HNgCCO+ (Ng = He, Ne, Ar, Kr, and Xe) species, with a triplet electronic ground state is predicted through ab initio calculations.

Thermodynamic Analysis of a Brown Glass Containing Fe, C and S

2012 ◽  
Vol 591-593 ◽  
pp. 973-976
Author(s):  
Chang Sheng Hu ◽  
Jun Zhang ◽  
Hong Fei Yan ◽  
Jin Xin He
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Gibbs Free Energy ◽  
Chemical Stability ◽  
Ground State ◽  
Heat Stability ◽  
High Energy ◽  
Ab Initio Methods ◽  
Ab Initio Method ◽  
Ring Molecules

The ground state geometrical of cyclic sulfur molecules S8 has been studied with RHF/6-311G* of ab initio methods. Gibbs free energy of CO, SO2, S8 and CO2 from 300 to 1673K has been calculated using ab initio method. Besides, the reaction free enthalpies were calculated. The results show that resultants of reaction of CO and SO2 are S8 and CO2 below 1451K and the reaction is spontaneous.Fe2O3 in glass can is reduced into FeO whose redox number is negative. The Gibbs free energy of FeO is smaller than that of FeS while chemical stability of FeO is higher than that of FeS. Structures of cycle sulfur are versatile. Bond energy of S8, S12 and S18 is broken, which need high energy. When small sulfur ring molecules be formed, the chemical and heat stability of S8 are improved.

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