Title of article :
Refining to near spectroscopic accuracy the double many-body expansion potential energy surface for ground-state NH2
Author/Authors :
Rodrigues، نويسنده , , S.P.J. and Fontes، نويسنده , , A.C.G. and Li، نويسنده , , Y.Q. and Varandas، نويسنده , , A.J.C.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2011
Pages :
6
From page :
17
To page :
22
Abstract :
The single-sheeted double many-body expansion potential energy surface for the ground-state of NH2 is refined to attain near spectroscopic accuracy from a multiproperty fit to accurate ab initio energies and experimental vibrational levels, including the Renner–Teller effect for total angular momentum (excluding spin) of N = 0. Quasiclassical trajectory calculations on both the original and newly reported potential energy surfaces suggest that the dynamical properties of the original form remain essentially unaltered as aimed.
Journal title :
Chemical Physics Letters
Serial Year :
2011
Journal title :
Chemical Physics Letters
Record number :
1932182
Link To Document :
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