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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3732

Title: MATRIX INFRARED-SPECTRUM AND AB-INITIO CALCULATIONS ON THE PNP RADICAL
Authors: Andrews, L.
Mielke, Z.
TAYLOR, PR
MARTIN, Jan
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.
URI: http://hdl.handle.net/1942/3732
ISI #: A1994PN08000007
ISSN: 0022-3654
Type: Journal Contribution
Appears in Collections: Research publications

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