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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Ab initio characterization of the lowest-lying electronic states of the NaAs molecule

Full text
Author(s):
de Lima Batista, Ana Paula [1] ; de Oliveira-Filho, Antonio G. S. [1] ; Ornellas, Fernando R. [1]
Total Authors: 3
Affiliation:
[1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, BR-05508000 Sao Paulo, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1064, p. 56-61, JUL 15 2015.
Web of Science Citations: 2
Abstract

Full potential energy curves for Lambda + S states of the as yet unknown species NaAs were constructed at the CASSCF/MRCI + Q/aV5Z level of theory. For the bound ones, vibrational levels, and spectroscopic parameters were derived, and the dipole and transition dipole moments evaluated. Transition probabilities for the A (II)-I-3-X (3)Sigma(-) system, and radiative lifetimes for the state A (3)Pi were also estimated. The effect of spinorbit interactions on the low-lying states is also taken into account. Energetic trends on the series NaN, NaP, and NaAs and comparison the corresponding Li-bearing analogues are discussed in detail. (C) 2015 Elsevier B.V. All rights reserved. (AU)

FAPESP's process: 12/18489-3 - Study of reactions in the stratospheric ozone loss: construction of potential energy surfaces, kinetics, dynamics and photochemistry
Grantee:Antonio Gustavo Sampaio de Oliveira Filho
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 10/00778-3 - Structural, energetic, and spectroscopic aspects of arsenic-containing compounds: a theoretical approach
Grantee:Ana Paula de Lima Batista
Support Opportunities: Scholarships in Brazil - Doctorate