The electronic structures, geometries, and relative energies of some N2H2 and N2H2+ systems

1977 ◽  
Vol 55 (2) ◽  
pp. 350-354 ◽  
Author(s):  
N. Colin Baird ◽  
David A. Wernette
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Electronic Structures ◽  
Ground States ◽  
Heat Of Formation ◽  
Ionization Potentials ◽  
Basis Set ◽  
Relative Stabilities ◽  
Positive Ions

Ab initio calculations using the 4-31G basis set and extensive configuration interaction are reported for the 1Ag state of trans-diimide (1), the 3A″ and 1A1 states of 1,1-dihydrodiazine (2), and the ground states of the positive ions of these systems and of cis-diimide. In all cases the geometries have been optimized. The relative stabilities of these systems are discussed, with particular reference to the heat of formation of trans-1 and to the ionization potentials of 1 and 2.

Vicinal proton—proton coupling constants. Basis set dependence in SCF ab initio calculations

1993 ◽  
Vol 206 (1-4) ◽  
pp. 253-259 ◽  
Author(s):  
Jesús San-Fabián ◽  
Joaquín Guilleme ◽  
Ernesto Díez ◽  
Paolo Lazzeretti ◽  
Massimo Malagoli ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Coupling Constants ◽  
Basis Set ◽  
Proton Proton ◽  
Proton Coupling ◽  
Vicinal Proton

scholarly journals Geometric and Energetic Data from Ab Initio Calculations of Haloethene, Haloimine, Halomethylphosphine, Haloiminophosphine, Halodiazene, Halodiphosphene and Halocyclopropane

2019 ◽  
Author(s):  
Kridtin Chinsukserm ◽  
Wanutcha Lorpaiboon ◽  
Peerayar Teeraniramitr ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Theoretical Data ◽  
Geometric Optimization ◽  
Basis Set ◽  
Halogenated Compounds ◽  
Wolfram Mathematica

<p>This article presents theoretical data on geometric and energetic features of halogenated compounds of cyclopropane (∆) and ethene (C=C), imine (C=N), methylphosphine (C=P), iminophosphine (N=P), diazene (N=N) and diphosphene (P=P). The data were obtained from <i>ab initio</i> geometric optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. Input structures were generated by shell scripts and run by Q-Chem quantum chemical package. The output files were processed to extract geometric and energetic information by Wolfram Mathematica.</p>

Magnetism and electronic structures for B-doped bulk and surface AlN: Ab initio calculations

2015 ◽  
Vol 8 (4) ◽  
pp. 045802 ◽  
Author(s):  
Shuai-Wei Fan ◽  
Wei-Bin Li ◽  
Xiao-Ning Huang ◽  
Zong-Bao Li ◽  
Li-qing Pan
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Structures

Conformational Structure of Chloromethyldichlorophosphines

2002 ◽  
Vol 57 (6-7) ◽  
pp. 333-336
Author(s):  
Evgenii A. Romanenko ◽  
Alexander M. Nesterenko
Keyword(s):  
Experimental Data ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Basis Set ◽  
Conformational Structure ◽  
Gauche Conformation ◽  
Nuclear Quadrupole ◽  
Set Up ◽  
Good Agreement

IThe 35Cl nuclear quadrupole resonances (77 K) and ab initio calculations of trichloromethyldichlorophosphine () show that it exists in the chess conformation form. The barrier to internal rotation about the P-C bond in I at the RHF/6-31++ G(d,p) level equals to 38.1 kJ mol-1. In chloromethyldichlorophosphine (II) the extension of the basis set up to the RHF/6-311++G(df, pd) level does not improve the description of the most preferable gauche-conformation; only if electron correlation (at the MP2 level) is taken into account the results are in a good agreement with experimental data.

Ab initio calculations on the electronic structures and electrochemical properties of LiVO2 and NaVO2

2020 ◽  
Vol 288 ◽  
pp. 121383
Author(s):  
Lei Wu ◽  
Xin-Rui Cao ◽  
Shun-Qing Wu ◽  
Yong Yang ◽  
Zi-Zhong Zhu
Keyword(s):  
Ab Initio Calculations ◽  
Electrochemical Properties ◽  
Ab Initio ◽  
Electronic Structures
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