ISOLATED RESONANCE DECOMPOSITION OF A MULTICHANNEL S-MATRIX - A TEST FROM THE SCATTERING OF H+CO REVERSIBLE HCO

被引:17
作者
CHO, SW [1 ]
WAGNER, AF [1 ]
GAZDY, B [1 ]
BOWMAN, JM [1 ]
机构
[1] EMORY UNIV,DEPT CHEM,ATLANTA,GA 30322
关键词
D O I
10.1063/1.461977
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We report a full test of the decomposition of a multichannel S matrix in the case of isolated resonances by analysis of coupled-channel scattering calculations for H + CO reversible HCO with zero total angular momentum on a realistic potential energy surface. The decomposition of S into resonant and a nonresonant matrices [K. W. McVoy, in Fundamentals in Nuclear Theory, edited by A. de-Shalit and C. Villi (International Atomic Energy Agency, Vienna, 1967) and B. Gazdy and J. M. Bowman, Phys. Rev. A 36, 3083 (1987)] developed in the limit of an infinitely narrow isolated resonance is applied to the nine calculated resonances determined in the first 1200 cm-1 of collision energy. These resonances have widths varing from 10(-6) to 10(0) cm-1. Time-reversal, conservation, orthogonality and energy-dependence properties of the resulting decomposed matrices are compared to theoretical expectations. The effect on these comparisons of a six order of magnitude variation in resonance width is examined. The special role of orthogonality properties in setting limits to decay distributions without specific knowledge of resonance location or width is discussed.
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收藏
页码:2812 / 2818
页数:7
相关论文
共 18 条
[1]   ABINITIO CALCULATIONS OF ELECTRONIC AND VIBRATIONAL ENERGIES OF HCO AND HOC [J].
BOWMAN, JM ;
BITTMAN, JS ;
HARDING, LB .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (02) :911-921
[3]  
BOWMAN JM, 1984, RESONANCES ELECTRON, pCH4
[4]   THEORETICAL-STUDIES OF THE REACTIVITY AND SPECTROSCOPY OF H+CO REVERSIBLE HCO .1. STABILIZATION AND SCATTERING STUDIES OF RESONANCES FOR J=0 ON THE HARDING ABINITIO SURFACE [J].
CHO, SW ;
WAGNER, AF ;
GAZDY, B ;
BOWMAN, JM .
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (04) :2799-2811
[5]   THE ADDITION AND DISSOCIATION REACTION H + CO REVERSIBLE HCO .3. IMPLEMENTATION OF ISOLATED RESONANCE RRKM THEORY WITH EXACT QUANTUM STUDIES FOR J = O [J].
CHO, SW ;
WAGNER, AF ;
GAZDY, B ;
BOWMAN, JM .
JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (24) :9897-9900
[6]   NEW DECOMPOSITION OF THE S-MATRIX FOR MULTICHANNEL RESONANT COLLISIONS [J].
GAZDY, B ;
BOWMAN, JM .
PHYSICAL REVIEW A, 1987, 36 (07) :3083-3090
[7]   THEORETICAL STABILIZATION AND SCATTERING STUDIES OF RESONANCES IN THE ADDITION-REACTION H+CO-REVERSIBLE-HCO [J].
GAZDY, B ;
BOWMAN, JM ;
CHO, SW ;
WAGNER, AF .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (06) :4192-4194
[8]   TRANSITION PROBABILITIES IN MOLECULAR COLLISIONS - COMPUTATIONAL STUDIES OF ROTATIONAL EXCITATION [J].
LEVINE, RD ;
SHAPIRO, M ;
JOHNSON, BR .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (04) :1755-&
[9]  
McVoy K., 1967, FUNDAMENTALS NUCL TH, P419
[10]   LASER-INDUCED FLUORESCENCE IN THE B-APPROXIMATELY-X-APPROXIMATELY SYSTEM OF THE HCO RADICAL [J].
SAPPEY, AD ;
CROSLEY, DR .
JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (11) :7601-7608