A Stable Derivative of the Global Minimum on the Si6H6 Potential Energy Surface

2011 ◽  
Vol 50 (34) ◽  
pp. 7936-7939 ◽  
Author(s):  
Kai Abersfelder ◽  
Andrew J. P. White ◽  
Raphael J. F. Berger ◽  
Henry S. Rzepa ◽  
David Scheschkewitz
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Global Minimum ◽  
Energy Surface

POTENTIAL ENERGY SURFACE, MICROWAVE AND INFRARED SPECTRA OF THE Xe–CO2 COMPLEX FROM AB INITIO CALCULATIONS

2012 ◽  
Vol 11 (03) ◽  
pp. 537-546 ◽  
Author(s):  
MIN CHEN ◽  
HUA ZHU
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Infrared Spectra ◽  
Global Minimum ◽  
Energy Surface ◽  
Energy Levels ◽  
Three Dimensional ◽  
Lanczos Algorithm ◽  
Stretching Vibration ◽  
Good Agreement

We present a new three-dimensional potential energy surface for Xe–CO2 including the Q3 normal mode for the υ3 antisymmetric stretching vibration of the CO2 molecule. Two vibrationally adiabatic potentials with CO2 in both the ground (υ3 = 0) and the first excited (υ3 = 1) states are generated by the integration of this potential over the Q3 coordinate. Each potential is found to have a T-shaped global minimum. The radial DVR/angular FBR method and the Lanczos algorithm are employed to calculate the rovibrational energy levels. The calculated band origin shifts, microwave and infrared spectra based on the two averaged potentials are in good agreement with the available experimental data.

scholarly journals A new (multi-reference configuration interaction) potential energy surface for H 2 CO and preliminary studies of roaming

2017 ◽  
Vol 375 (2092) ◽  
pp. 20160194 ◽  
Author(s):  
Xiaohong Wang ◽  
Paul L. Houston ◽  
Joel M. Bowman
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Global Minimum ◽  
Energy Surface ◽  
Vibrational Excitation ◽  
Classical Trajectory ◽  
Statistical Dynamics ◽  
Trajectory Calculations ◽  
Switching Functions ◽  
Interaction Potential Energy

We report a new global potential energy surface (PES) for H 2 CO, based on precise fitting of roughly 67 000 MRCI/cc-pVTZ energies. This PES describes the global minimum, the cis - and trans -HCOH isomers, and barriers relevant to isomerization, formation of the molecular (H 2 +CO) and radical (H+HCO) products, and the loose so-called roaming transition-state saddle point. The key features of the PES are reviewed and compared with a previous PES, denoted by PES04, based on five local fits that are ‘stitched’ together by switching functions (Zhang et al. 2004 J. Phys. Chem. A 108 , 8980–8986 ( doi:10.1021/jp048339l )). Preliminary quasi-classical trajectory calculations are performed at the total energy of 36 233 cm −1 (103 kcal mol −1 ), relative to the H 2 CO global minimum, using the new PES, with a particular focus on roaming dynamics. When compared with the results from PES04, the new PES findings show similar rotational distributions, somewhat more roaming and substantially higher H 2 vibrational excitation. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

Dissociation Energies of Silicon Clusters: A Depth Gauge for the Global Minimum on the Potential Energy Surface

1998 ◽  
Vol 81 (21) ◽  
pp. 4616-4619 ◽  
Author(s):  
Alexandre A. Shvartsburg ◽  
Martin F. Jarrold ◽  
Bei Liu ◽  
Zhong-Yi Lu ◽  
Cai-Zhuang Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Global Minimum ◽  
Energy Surface ◽  
Silicon Clusters ◽  
Dissociation Energies ◽  
Depth Gauge
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