EFFECTS OF BASIS SET AND CONFIGURATION INTERACTION ON PREDICTED GEOMETRIES OF AH2 MOLECULES

被引:34
作者
BELL, S
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10.1063/1.436167
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:3014 / 3024
页数:11
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共 46 条
[1]   STRUCTURE AND ENERGETICS OF SIMPLE CARBENES CH2, CHF, CHCL, CHBR, CF2, AND CCL2 [J].
BAUSCHLICHER, CW ;
SCHAEFER, HF ;
BAGUS, PS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (22) :7106-7110
[2]   ABINITIO SCF AND CL STUDIES OF 3 STATES OF NH2 [J].
BELL, S ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (11) :5173-5177
[3]   GROUND (2A1) AND FIRST EXCITED (2B1)PI)) STATES OF CH2+ AND BH2 [J].
BENDER, CF ;
SCHAEFER, HF .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1971, 37 (03) :423-&
[4]   ELECTRONIC SPLITTING BETWEEN 2B1 AND 2A1 STATES OF NH2 RADICAL [J].
BENDER, CF ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (10) :4798-&
[5]   AB-INITIO COMPUTATIONS ON H2S-LCAOSCF - WAVE FUNCTIONS WITHOUT D ORBITALS [J].
CADIOLI, B ;
PINCELLI, U ;
BENDAZZOLI, GL ;
PALMIERI, P .
THEORETICA CHIMICA ACTA, 1970, 19 (01) :66-+
[6]   MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .24. GEOMETRIES AND ENERGIES OF SMALL BORON-COMPOUNDS COMPARISONS WITH CARBOCATIONS [J].
DILL, JD ;
SCHLEYER, PV ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (12) :3402-3409
[7]   MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .14. EQUILIBRIUM GEOMETRIES AND ENERGIES OF LOW-LYING EXCITED-STATES [J].
DITCHFIE.R ;
DELBENE, J ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (14) :4806-&
[8]   RENNER EFFECT IN A NEARLY LINEAR MOLECULE WITH APPLICATION TO NH2 [J].
DIXON, RN .
MOLECULAR PHYSICS, 1965, 9 (04) :357-&
[9]   RENNER EFFECT IN POLYATOMIC MOLECULES [J].
DRESSLER, K ;
RAMSAY, DA .
JOURNAL OF CHEMICAL PHYSICS, 1957, 27 (04) :971-972
[10]  
Dunning T. H. J., 1977, MODERN THEORETICAL C, P1, DOI DOI 10.1007/978-1-4757-0887-5_1