Non-adiabatic theory in terms of a single potential energy surface. The vibration–rotation levels of and

2008 ◽  
Vol 346 (1-3) ◽  
pp. 69-76 ◽  
Author(s):  
Ralph Jaquet ◽  
Werner Kutzelnigg
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Adiabatic Theory ◽  
Vibration Rotation ◽  
Single Potential

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.

Relativistic correction to the potential energy surface and vibration-rotation levels of water

1998 ◽  
Vol 293 (3-4) ◽  
pp. 317-323 ◽  
Author(s):  
Attila G. Császár ◽  
J.Sophie Kain ◽  
Oleg L. Polyansky ◽  
Nikolai F. Zobov ◽  
Jonathan Tennyson
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Relativistic Correction ◽  
Vibration Rotation

scholarly journals A ‘first principles’ potential energy surface for liquid water from VRT spectroscopy of water clusters

2004 ◽  
Vol 363 (1827) ◽  
pp. 493-508 ◽  
Author(s):  
Nir Goldman ◽  
Claude Leforestier ◽  
R. J. Saykally
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Liquid Water ◽  
First Principles ◽  
Energy Surface ◽  
Water Clusters ◽  
Water Dimer ◽  
Phase Cluster ◽  
Vibration Rotation ◽  
First Time

We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP–W)III water dimer potential energy surface (the third fitting of the Anisotropic Site Potential with Woermer dispersion to vibration–rotation–tunnelling data). VRT(ASP–W)III is shown to not only be a model of high ‘spectroscopic’ accuracy for the water dimer, but also makes accurate predictions of vibrational ground–state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP–W)III are compared with those from ab initio molecular dynamics, other potentials of ‘spectroscopic’ accuracy and with experiment. The results herein represent the first time to the authors' knowledge that a ‘spectroscopic’ potential surface is able to correctly model condensed phase properties of water.

Water models based on a single potential energy surface and different molecular degrees of freedom

2005 ◽  
Vol 122 (22) ◽  
pp. 224509 ◽  
Author(s):  
Humberto Saint-Martin ◽  
Jorge Hernández-Cobos ◽  
Iván Ortega-Blake
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Degrees Of Freedom ◽  
Energy Surface ◽  
Water Models ◽  
Single Potential
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