HN2(2A') electronic manifold. I. A global ab initio study of first two states.

J Phys Chem A

Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.

Published: October 2007

A detailed ab initio multireference configuration interaction calculation with a standard aug-cc-pVTZ basis set is reported for the 1(2)A' and 2(2)A' states of the title system. The aim is to establish the dissociation scheme of all channels, while revealing the 2(2)A'/3(2)A' seam of conical intersections consistent with the crossings in the diatomic fragments. An ab initio mapping of linear NNH and T-shaped and linear NHN loci of conical intersections is also reported, jointly with a discussion of the topological features associated to a newly reported 2(2)A'/3(2)A' crossing seam.

Download full-text PDF

Source
http://dx.doi.org/10.1021/jp070267lDOI Listing

Publication Analysis

Top Keywords

conical intersections
8
hn22a' electronic
4
electronic manifold
4
manifold global
4
global initio
4
initio study
4
study states
4
states detailed
4
detailed initio
4
initio multireference
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!