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Trajectory-Surface-Hopping Study of the Renner−Teller Effect in the N( 2 D) + H 2 Reaction †

✍ Scribed by Santoro, Fabrizio; Petrongolo, Carlo; Schatz, George C.

Book ID
120797439
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
182 KB
Volume
106
Category
Article
ISSN
1089-5639

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A variational approach is applied to calculate the vibronic energy levels and the corresponding wavefunctions for the \(X^{2} I_{u}\) electronic state of \(\mathrm{B}_{2} \mathrm{H}_{2}^{+}\). The potential surfaces involving variations of the symmetric B-H stretching, B-B stretching, trans- and cis