GEOMETRY OPTIMIZATION IN ABINITIO SCF CALCULATIONS .7. PROTON AFFINITIES AND ION STRUCTURES CALCULATED WITH FLOATING ORBITAL GEOMETRY OPTIMIZATION (FOGO)

被引:20
作者
HUBER, H
VOGT, J
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D O I
10.1016/0301-0104(82)80008-6
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 ;
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页码:399 / 411
页数:13
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[1]  
AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638
[2]   CROSSED-BEAM STUDY OF REACTIONS H3+(AR,H2)ARH+ AND ARH+(H2,AR)H3+ [J].
BLAKLEY, CR ;
VESTAL, ML ;
FUTRELL, JH .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (06) :2392-2399
[3]  
BOHME DK, 1971, J CHEM PHYS, V55, P5480
[4]   AB-INITIO INVESTIGATION OF HCO+ AND COH+ MOLECULE-IONS - STRUCTURE AND POTENTIAL SURFACES FOR DISSOCIATION IN GROUND AND EXCITED-STATES [J].
BRUNA, PJ ;
PEYERIMHOFF, SD ;
BUENKER, RJ .
CHEMICAL PHYSICS, 1975, 10 (2-3) :323-334
[5]   REFINEMENTS IN THE VIBRATION FREQUENCIES OF H3+ AND D3+ [J].
CARNEY, GD .
MOLECULAR PHYSICS, 1980, 39 (04) :923-933
[6]  
CARSKY P, 1980, LECTURE NOTES CHEM, P74
[7]   MICROWAVE-SPECTRUM OF N-14H3 IN V=000DEGREES1 STATE [J].
COHEN, EA ;
POYNTER, RL .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1974, 53 (02) :131-139
[8]   REACTIONS OF H2O+ AND D2O+ WITH MOLECULAR-HYDROGEN .1. PROTON AFFINITY OF HYDROGEN [J].
COTTER, RJ ;
ROZETT, RW ;
KOSKI, WS .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (10) :4100-&
[9]   INTERNUCLEAR DISTANCES IN KETEN FROM SPECTROSCOPIC MEASUREMENTS [J].
COX, AP ;
THOMAS, LF ;
SHERIDAN, J .
SPECTROCHIMICA ACTA, 1959, 15 (07) :542-543
[10]  
CULOT JP, 1971, THESIS U LOUVAIN BEL