SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .7. CONVERGENCE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS IN CALCULATIONS OF FIRST-ORDER AND SECOND-ORDER PROPERTIES

被引:60
作者
DITCHFIELD, R
MILLER, DP
POPLE, JA
机构
关键词
D O I
10.1063/1.1674036
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:613 / +
页数:1
相关论文
共 33 条
[1]   MAGNETIC PROPERTIES OF POLYATOMIC MOLECULES .I. MAGNETIC SUSCEPTIBILITY OF H2O,NH3, CH4, H2O2 [J].
ARRIGHINI, GP ;
MAESTRO, M ;
MOCCIA, R .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (02) :882-+
[2]   REFINEMENT OF LCAO MO SCF WAVEFUNCTION AND RECALCULATION OF ONE-ELECTRON PROPERTIES FOR FORMALDEHYDE MOLECULE [J].
AUNG, S ;
PITZER, RM ;
CHAN, SI .
JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (09) :3457-&
[3]   ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].
BOYS, SF .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554
[4]   MOLECULAR QUADRUPOLE MOMENTS [J].
BUCKINGHAM, AD .
QUARTERLY REVIEWS, 1959, 13 (03) :183-214
[5]   DEUTERON QUADRUPOLE COUPLING CONSTANT IN CH3D [J].
CAVES, T ;
KARPLUS, M .
JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (05) :1670-&
[6]   ELECTRIC DIPOLE POLARIZABILITY OF ATOMS BY HARTREE-FOCK METHOD .I. THEORY FOR CLOSED-SHELL SYSTEMS [J].
COHEN, HD ;
ROOTHAAN, CC .
JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S034-+
[7]   ELECTRIC AND MAGNETIC PROPERTIES OF THE HYDROGEN MOLECULE [J].
DAS, TP ;
BERSOHN, R .
PHYSICAL REVIEW, 1959, 115 (04) :897-910
[8]   A QUANTUM VARIATIONAL CALCULATION FOR HCHO [J].
FOSTER, JM ;
BOYS, SF .
REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :303-304
[9]   SOME 1-ELECTRON PROPERTIES OF H2O AND NH3 [J].
HARRISON, JF .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (08) :2990-+
[10]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].
HEHRE, WJ ;
STEWART, RF ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+