Bound State Potential Energy Surface Construction:  Ab Initio Zero-Point Energies and Vibrationally Averaged Rotational Constants

2003 ◽  
Vol 125 (2) ◽  
pp. 584-587 ◽  
Author(s):  
Ryan P. A. Bettens
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Zero Point ◽  
Bound State ◽  
Rotational Constants ◽  
State Potential ◽  
Surface Construction

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.

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

Global ab initio ground-state potential energy surface of N4

2013 ◽  
Vol 139 (4) ◽  
pp. 044309 ◽  
Author(s):  
Yuliya Paukku ◽  
Ke R. Yang ◽  
Zoltan Varga ◽  
Donald G. Truhlar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
State Potential

Ab initio studies of the ground-state potential energy surface of formamide

1988 ◽  
Vol 9 (6) ◽  
pp. 600-603 ◽  
Author(s):  
Gregory M. Wright ◽  
Richard J. Simmonds ◽  
David E. Parry
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
State Potential
Sign in / Sign up

Export Citation Format

Share Document