A path integral ground state approach for asymmetric top rotors with nuclear spin symmetry: Application to water chains

2021 ◽  
Vol 154 (24) ◽  
pp. 244305
Author(s):  
Tapas Sahoo ◽  
Tobias Serwatka ◽  
Pierre-Nicholas Roy
Keyword(s):  
Path Integral ◽  
Nuclear Spin ◽  
Ground State ◽  
Spin Symmetry ◽  
Asymmetric Top

scholarly journals Nuclear Spin Symmetry Conservation in 1H216O Investigated by Direct Absorption FTIR Spectroscopy of Water Vapor Cooled Down in Supersonic Expansion

2017 ◽  
Vol 121 (40) ◽  
pp. 7455-7468 ◽  
Author(s):  
Robert Georges ◽  
Xavier Michaut ◽  
Audrey Moudens ◽  
Manuel Goubet ◽  
Olivier Pirali ◽  
...  
Keyword(s):  
Water Vapor ◽  
Ftir Spectroscopy ◽  
Nuclear Spin ◽  
Spin Symmetry ◽  
Direct Absorption ◽  
Supersonic Expansion

The analysis of a 2 A 1 - 2 B 1 electronic band system of the AsH 2 and AsD 2 radicals

1968 ◽  
Vol 305 (1481) ◽  
pp. 271-290 ◽  
Keyword(s):  
Excited State ◽  
Ground State ◽  
Flash Photolysis ◽  
Band System ◽  
Valence Angle ◽  
Electronic Transitions ◽  
Doublet State ◽  
Electronic Band ◽  
Asymmetric Rotor ◽  
Asymmetric Top

Two new band systems have been observed in absorption following flash photolysis of AsH 3 and AsD 3 , and are assigned to 2 A 1 - 2 B 1 electronic transitions of AsH 2 and AsD 2 . The origins of both systems are at 19905 cm -1 . The bands have the complex rotational structure associated with an asymmetric rotor. Rotational analyses have been carried out for three bands of the AsH 2 spectrum, leading to the following molecular parameters: ground state, r" 0 = 1.518 Å valence angle = 90° 44'; excited state, r' 0 = 1.48 Å, valence angle = 123° 0'. The parameters associated with rotation about the a inertial axis increase rapidly with increase in v' 2 . The spectrum shows doublet splittings of up to 41 cm -1 , and the excited state furnishes the first example of a doublet state of an asymmetric top molecule which shows substantial departures from Hund’s case ( b ).

Violation of nuclear-spin symmetry in collisions of symmetric tops

1998 ◽  
Vol 294 (4-5) ◽  
pp. 387-390 ◽  
Author(s):  
B Nagels ◽  
P Bakker ◽  
L.J.F Hermans ◽  
P.L Chapovsky
Keyword(s):  
Nuclear Spin ◽  
Spin Symmetry

scholarly journals Spin symmetry of the bilayer graphene ground state

2013 ◽  
Vol 87 (16) ◽  
Author(s):  
Frank Freitag ◽  
Markus Weiss ◽  
Romain Maurand ◽  
Jelena Trbovic ◽  
Christian Schönenberger
Keyword(s):  
Ground State ◽  
Spin Symmetry ◽  
Bilayer Graphene

Ground state and excited state properties of ethylene isomers studied by a combined Feynman path integral-ab initio approach

2001 ◽  
Vol 99 (15) ◽  
pp. 1249-1273 ◽  
Author(s):  
RAFAEL RAMÍREZ ◽  
JOACHIM SCHULTE ◽  
MICHAEL C. BÖHM
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Path Integral ◽  
Ground State ◽  
Feynman Path Integral ◽  
Feynman Path ◽  
Ab Initio Approach

PATH-INTEGRAL ESTIMATES OF GROUND-STATE FUNCTIONALS

2007 ◽  
Author(s):  
R. VILELA MENDES
Keyword(s):  
Path Integral ◽  
Ground State
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