CALCULATION OF MOLECULAR IONIZATION-POTENTIALS USING SINGLE-REFERENCE AND MULTIREFERENCE COUPLED-CLUSTER METHODS - APPLICATION TO METHYLENEAMINE, CH2NH, AND METHYLENEPHOSPHINE, CH2PH

被引:27
作者
WATTS, JD
RITTBY, M
BARTLETT, J
机构
[1] UNIV FLORIDA, DEPT CHEM, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA
[2] UNIV FLORIDA, DEPT PHYS, GAINESVILLE, FL 32611 USA
关键词
D O I
10.1021/ja00194a002
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
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页码:4155 / 4160
页数:6
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共 122 条
[61]   CAN SIMPLE LOCALIZED BOND ORBITALS AND COUPLED CLUSTER-METHODS PREDICT RELIABLE MOLECULAR-ENERGIES [J].
LAIDIG, WD ;
PURVIS, GD ;
BARTLETT, RJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (11) :2161-2171
[62]  
LAIDIG WD, 1982, INT J QUANTUM CHEM S, V6, P561
[63]   A THEORETICAL INVESTIGATION OF THE STRUCTURE AND ROTATIONAL BARRIERS OF PEROXYFORMIMIDIC ACID - THE MECHANISM OF STEREOMUTATION AT THE CARBON-NITROGEN DOUBLE-BOND [J].
LANG, TJ ;
WOLBER, GJ ;
BACH, RD .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (12) :3275-3282
[64]   A COUPLED CLUSTER APPROACH WITH TRIPLE EXCITATIONS [J].
LEE, YS ;
KUCHARSKI, SA ;
BARTLETT, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (12) :5906-5912
[65]  
Linderberg J, 1973, PROPAGATORS QUANTUM
[66]  
LISCHKA H, 1981, INT J QUANTUM CHEM, P91
[67]   THEORETICAL-STUDIES OF THE GAS-PHASE PROTON AFFINITIES OF MOLECULES CONTAINING PHOSPHORUS CARBON MULTIPLE BONDS [J].
LOHR, LL ;
SCHLEGEL, HB ;
MOROKUMA, K .
JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (10) :1981-1987
[68]  
LOHR LL, 1984, J PHYS CHEM-US, V88, P2922
[69]   THE EFFECT OF FLUORINATION ON N=C AND P=C DOUBLE-BONDS - AN ABINITIO STUDY [J].
MACK, HG ;
STEGER, B ;
OBERHAMMER, H .
CHEMICAL PHYSICS LETTERS, 1986, 129 (06) :582-585
[70]   CONTRACTED GAUSSIAN-BASIS SETS FOR MOLECULAR CALCULATIONS .1. 2ND ROW ATOMS, Z=11-18 [J].
MCLEAN, AD ;
CHANDLER, GS .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (10) :5639-5648