THEORETICAL STUDY ON HBeP- AND HPBe- ANIONS USING MULTICONFIGURATION SECOND-ORDER PERTURBATION THEORY

2012 ◽  
Vol 11 (06) ◽  
pp. 1281-1288
Author(s):  
WEN-ZUO LI ◽  
YU-WEI PEI ◽  
CAI-XIA SUN ◽  
QING-ZHONG LI ◽  
JIAN-BO CHENG
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Saddle Points ◽  
Basis Sets ◽  
Stationary Points ◽  
Electron Systems ◽  
Energy Surfaces ◽  
First Time ◽  
Atomic Natural Orbital

Some low-lying states of the nine-valence-electron systems HBeP - and HPBe - anions have been studied for the first time using three methods CASSCF, CASPT2 and B3LYP with the contracted atomic natural orbital (ANO) and cc-pVTZ basis sets. The geometries of all stationary points along the potential energy surfaces were optimized at the CASSCF/ANO, CASPT2/ANO and B3LYP/cc-pVTZ levels. The potential energy curves of isomerization reactions between HBeP - and HPBe - were calculated as a function of HBeP bond angle. The ground and the first excited states of HBeP - are predicted to be X2Π and A2Σ+ states, respectively. The X2Σ+ and A2Π states of the linear HPBe - are both first-order saddle points because they have unique imaginary frequency. Two bent minima M1 and M2 were found along the 12A′ and 12A″ potential energy surfaces, respectively. The calculated results indicated that the ground-state HBeP - is linear, while the ground-state HPBe - is bent.

THEORETICAL INVESTIGATION ON THE INSERTION REACTIONS OF THE GERMYLENOIDH2GeLiFWITHRH(R=Cl,SH,PH2)

2013 ◽  
Vol 12 (03) ◽  
pp. 1350003 ◽  
Author(s):  
BING-FEI YAN ◽  
WEN-ZUO LI ◽  
YU-WEI PEI ◽  
QING-ZHONG LI ◽  
JIAN-BO CHENG
Keyword(s):  
Potential Energy ◽  
Gas Phase ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Insertion Reaction ◽  
Insertion Reactions ◽  
Reaction Energies ◽  
Energy Surfaces ◽  
First Time ◽  
Calculated Potential Energy

The insertion reactions of the germylenoid H2GeLiF with RH (R = Cl, SH , PH2) were studied for the first time by using the DFT B3LYP and QCISD methods. The geometries of the stationary points on the potential energy surfaces of the reactions were optimized at the B3LYP/6-311+G (d,p) level of theory. The calculated results indicated that the mechanisms of the insertion reactions of H2GeLiF with HCl , H2S , and PH3are identical to each other. The QCISD/6-311++G(d,p)//B3LYP/6-311+G(d,p) calculated potential energy barriers of the three reactions are 81.80, 123.39 and 205.56 kJ/mol, and the reaction energies for the three reactions are -58.74, -33.51 and -13.35 kJ/mol, respectively. Under the same situation, the insertion reactions should occur easily in the following order H–Cl > H–SH > H–PH2. The insertion reaction in THF solution is easier than in gas phase.

scholarly journals Global potential energy surfaces for the H3+ system. Analytical representation of the adiabatic ground-state 1 1A′ potential

2000 ◽  
Vol 112 (3) ◽  
pp. 1240-1254 ◽  
Author(s):  
Alfredo Aguado ◽  
Octavio Roncero ◽  
César Tablero ◽  
Cristina Sanz ◽  
Miguel Paniagua
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Analytical Representation ◽  
Energy Surfaces ◽  
State 1

Triplet and ground state potential energy surfaces of 1,4-diphenyl-1,3-butadiene: theory and experiment

2008 ◽  
Vol 7 (5) ◽  
pp. 566 ◽  
Author(s):  
J. Saltiel ◽  
O. Dmitrenko ◽  
Z. S. Pillai ◽  
R. Klima ◽  
S. Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
State Potential ◽  
Energy Surfaces ◽  
Theory And Experiment
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