Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/5795
Title: ABINITIO STUDY OF BORON, NITROGEN, AND BORON-NITROGEN CLUSTERS POTENTIAL-ENERGY SURFACE OF B4 AND TOTAL ATOMIZATION ENERGIES OF B2, B3, AND B4
Authors: MARTIN, Jan
FRANCOIS, Jean-Pierre 
Gijbels, R.
Issue Date: 1992
Publisher: ELSEVIER SCIENCE BV
Source: Chemical physics letters, 189(6). p. 529-536
Abstract: Abstract The potential energy surface of B4 has been studied ab initio using extended basis sets and coupled-cluster methods. The ground state (1A1g) is a singlet square that undergoes pseudo-Jahn-Teller distortion to a rhombic structure (1Ag), but the energy gain is so small that the effective structure will be square at all practical temperatures. Total atomization energies ΣDO (kcal/mol) for B2 (62.2±2), B3 (189.1±2–192.6±2), and B4 (312.2±2) are computed by a modification of GAUSSIAN-1 (G1) theory. The validity of scaling and bond-additivity schemes for computing binding energies of higher clusters is discussed.
Document URI: http://hdl.handle.net/1942/5795
Link to publication: https://www.sciencedirect.com/science/article/abs/pii/0009261492852456?via%3Dihub
DOI: 10.1016/0009-2614(92)85245-6
ISI #: WOS:A1992HF18100008
Rights: Copyright © 1992 Published by Elsevier B.V.
Category: A1
Type: Journal Contribution
Appears in Collections:Research publications

Show full item record

SCOPUSTM   
Citations

54
checked on Sep 5, 2020

WEB OF SCIENCETM
Citations

59
checked on May 21, 2022

Page view(s)

70
checked on May 25, 2022

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.