A Stability Boundary Based Method for Finding Saddle Points on Potential Energy Surfaces

2006 ◽  
Vol 13 (3) ◽  
pp. 745-766 ◽  
Author(s):  
Chandan K. Reddy ◽  
Hsiao-Dong Chiang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Stability Boundary ◽  
Saddle Points ◽  
Energy Surfaces

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.

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