ABINITIO POTENTIAL SURFACE FOR REACTION N+ + H-2 -] NH+ + H

被引:30
作者
GITTINS, MA
HIRST, DM
GUEST, MF
机构
[1] UNIV WARWICK, DEPT MOLEC SCI, COVENTRY CV4 7AL, WARWICKSHIRE, ENGLAND
[2] SCI RES COUNCIL, ATLAS COMP LAB, DIDCOT OX11 0QY, OXFORDSHIRE, ENGLAND
来源
FARADAY DISCUSSIONS | 1977年 / 62卷
关键词
D O I
10.1039/dc9776200067
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
引用
收藏
页码:67 / 76
页数:10
相关论文
共 27 条
[1]   AVOIDED INTERSECTION OF POTENTIAL-ENERGY SURFACES - (H+ + H2, H + H+/2) SYSTEM [J].
BAUSCHLI.CW ;
ONEIL, SV ;
PRESTON, RK ;
SCHAEFER, HF ;
BENDER, CF .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (03) :1286-1292
[2]   POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR F+H2-]FH+H - REFINED LINEAR SURFACE [J].
BENDER, CF ;
SCHAEFER, HF ;
PEARSON, PK ;
ONEIL, SV .
SCIENCE, 1972, 176 (4042) :1412-&
[3]   SEMI-NUMERICAL APPROACH TO CONSTRUCTION AND FITTING OF TRIATOMIC POTENTIAL-ENERGY SURFACES [J].
BOWMAN, JM ;
KUPPERMANN, A .
CHEMICAL PHYSICS LETTERS, 1975, 34 (03) :523-527
[4]   THEORETICAL STUDIES OF LOW-LYING ELECTRONIC STATES OF NH2+ AND CH2 [J].
CHU, SY ;
SIU, AKQ ;
HAYES, EF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (09) :2969-&
[5]   GROUND-STATES OF MOLECULES .31. MINDO-3 STUDY OF CH2, NH2+, AND O2 [J].
DEWAR, MJS ;
HADDON, RC ;
LI, WK ;
THIEL, W ;
WEINER, PK .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (16) :4540-4545
[6]   CONFIGURATION INTERACTION BY METHOD OF BONDED FUNCTIONS, SOME PRELIMINARY CALCULATIONS [J].
DIERCKSEN, GH ;
SUTCLIFFE, BT .
THEORETICA CHIMICA ACTA, 1974, 34 (02) :105-114
[8]   DYNAMICS OF REACTION OF N+ WITH H2 .2. REACTIVE SCATTERING AT RELATIVE ENERGIES BELOW 3 EV [J].
FAIR, JA ;
MAHAN, BH .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (02) :515-519
[9]  
FLETCHER R, 1971, AERER6799 UKAEA RES
[10]   AB-INITIO POTENTIAL-ENERGY SURFACE FOR REACTION N+ +H2-]NH+ +H [J].
GITTINS, MA ;
HIRST, DM .
CHEMICAL PHYSICS LETTERS, 1975, 35 (04) :534-536