A REEVALUATION OF THE H3-POTENTIAL

被引：28

作者：

BAUSCHLICHER, CW

LANGHOFF, SR

PARTRIDGE, H

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 170卷 / 04期

关键词：

D O I：

10.1016/S0009-2614(90)87029-Q

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：

Ab initio calculations are performed for H3 to evaluate the accuracy of fitted potentials, primarily in the energy region between 23 and 33 kcal/mol above H+H2. The double many-body expansion (DMBE) of Truhlar and co-workers is found to agree with all of the ab initio points to within 1.13 kcal/mol and to have a root mean square deviation with the computed points of 0.42 kcal/mol. We also show that expansion of the one-particle basis set reduces the difference with the DMBE surface slightly. © 1990.

引用

页码：345 / 348

页数：4

共 20 条

[11] H+H2(0,0)-]H2(V',J')+H INTEGRAL CROSS-SECTIONS ON THE DOUBLE MANY-BODY EXPANSION POTENTIAL-ENERGY SURFACE
MANOLOPOULOS, DE
WYATT, RE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) : 810 - 812
[12] MILLER WS, COMMUNICATION
[13] CONVERGED QUANTUM-MECHANICAL CALCULATION OF THE PRODUCT VIBRATION-ROTATION STATE DISTRIBUTION OF THE H+P-H2 REACTION
MLADENOVIC, M
ZHAO, M
TRUHLAR, DG
SCHWENKE, DW
SUN, Y
KOURI, DJ
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (25) : 7035 - 7038
[14] EFFECT OF ORBITAL AND ROTATIONAL ANGULAR-MOMENTUM AVERAGING ON BRANCHING RATIOS OF DYNAMICAL RESONANCES IN THE REACTION H+P-H2-]OMICRON-H2+H
MLADENOVIC, M
ZHAO, MS
TRUHLAR, DG
SCHWENKE, DW
SUN, Y
KOURI, DJ
[J]. CHEMICAL PHYSICS LETTERS, 1988, 146 (05) : 358 - 363
[15] STATE-TO-STATE DYNAMICS OF THE H+P-H2-]O,P-H2+H REACTION - FESHBACH RESONANCES AND VIBRATIONAL SPECTROSCOPY OF THE TRANSITION-STATE
NIEH, JC
VALENTINI, JJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (02) : 1083 - 1097
[16] ACCURATE 3-DIMENSIONAL POTENTIAL-ENERGY SURFACE FOR H-3
SIEGBAHN, P
LIU, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (05) : 2457 - 2465
[17] FUNCTIONAL REPRESENTATION OF LIU AND SIEGBAHNS ACCURATE ABINITIO POTENTIAL-ENERGY CALCULATIONS FOR H+H2
Truhlar, DG
Horowitz, CJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (05) : 2466 - 2476
[18] TRUHLAR DG, 1979, J CHEM PHYS, V71, P1514, DOI 10.1063/1.438835
[19] A DOUBLE MANY-BODY EXPANSION OF THE 2 LOWEST-ENERGY POTENTIAL SURFACES AND NONADIABATIC COUPLING FOR H-3
VARANDAS, AJC
BROWN, FB
MEAD, CA
TRUHLAR, DG
BLAIS, NC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (11) : 6258 - 6269
[20] QUANTUM REACTIVE SCATTERING VIA THE S-MATRIX VERSION OF THE KOHN VARIATIONAL PRINCIPLE - INTEGRAL CROSS-SECTIONS FOR H+H2(V1=J1=0)-]H2(V2=1,J2=1,3)+H IN THE ENERGY-RANGE ETOTAL=0.9-1.4 EV
ZHANG, JZH
MILLER, WH
[J]. CHEMICAL PHYSICS LETTERS, 1988, 153 (06) : 465 - 470

← 1 2 →