An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1–4-mode subspaces

2016 ◽  
Vol 18 (36) ◽  
pp. 24835-24840 ◽  
Author(s):  
Chen Qu ◽  
Joel M. Bowman
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Formic Acid ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Zero Point ◽  
Point Energy ◽  
Tunneling Splitting ◽  
Invariant Potential

We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer.

Spectroscopic constants for tritiated and deuterated

1984 ◽  
Vol 62 (12) ◽  
pp. 1871-1874 ◽  
Author(s):  
Grady D. Carney
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Zero Point ◽  
Wave Functions ◽  
Spectroscopic Constants ◽  
Vibration Rotation

Theoretical vibration–rotation coefficients for tritiated and deuterated [Formula: see text] are reported for Carney and Porter's ab initio electronic CI potential energy surface. In the calculation of coefficients connecting the zero-point and fundamental states of vibration, accurate vibrational CI wave functions, consisting of 220 configuration functions, were used.

Full-dimensional analytical ab initio potential energy surface of the ground state of HOI

2011 ◽  
Vol 135 (4) ◽  
pp. 044308 ◽  
Author(s):  
Antonio G. S. de Oliveira-Filho ◽  
Yuri A. Aoto ◽  
Fernando R. Ornellas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface

Global analytical ab initio ground-state potential energy surface for the C(1D)+H2 reactive system

2014 ◽  
Vol 140 (23) ◽  
pp. 234301 ◽  
Author(s):  
Chunfang Zhang ◽  
Mingkai Fu ◽  
Zhitao Shen ◽  
Haitao Ma ◽  
Wensheng Bian
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Reactive System ◽  
State Potential
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