Document Server@UHasselt >
Research publications >
Please use this identifier to cite or link to this item:
|Title: ||MATRIX INFRARED-SPECTRUM AND AB-INITIO CALCULATIONS ON THE PNP RADICAL|
|Authors: ||Andrews, L.|
|Issue Date: ||1994|
|Publisher: ||AMER CHEMICAL SOC|
|Citation: ||JOURNAL OF PHYSICAL CHEMISTRY, 98(42). p. 10706-10709|
|Abstract: ||A flowing argon stream containing N-2 was Seeded with P-4 vapor, subjected to microwave discharge, and condensed at 12 K. Weak infrared absorptions due to PN (1327.7 cm((-)1)), P2O (1270.7 cm(-1)), P2O (1240.8 cm(-1)), SiO (1226.0 cm(-1)), P-4 (465 cm(-1)), and PO (1218 cm(-1)) and a strong new 1179.3 cm(-1) band were observed. The new absorption is assigned to the linear PNP radical on the basis of N-15 substitution, annealing and photolysis behavior, and complete-active-space self-consistent field (CASSCF) structure and frequency calculations. A 353 nm band system with a 560 +/- 20 cm(-)1 vibronic interval is assigned to the A(2) Sigma(u)(+)-X(2)IIg transition of PNP with the help of large-scale multireference calculations.|
|Notes: ||SAN DIEGO SUPERCOMP CTR,SAN DIEGO,CA 92186. LIMBURGS UNIV CENTRUM,DEPT SBG,B-3590 DIEPENBEEK,BELGIUM. UNIV INSTELLING ANTWERP,DEPT CHEM,B-2610 WILRIJK,BELGIUM.ANDREWS, L, UNIV VIRGINIA,DEPT CHEM,MCCORMICK RD,CHARLOTTESVILLE,VA 22901.|
|ISI #: ||A1994PN08000007|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.