AB-INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .2. FORCE CONSTANTS OF WATER

被引:226
作者
PULAY, P
机构
关键词
D O I
10.1080/00268977000100541
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:473 / &
相关论文
共 9 条
[1]   AB INITIO CALCULATION OF HARMONIC FORCE CONSTANTS [J].
BISHOP, DM ;
RANDIC, M .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (06) :2480-+
[2]   NON-EMPIRICAL LCAO-MO-SCF-CI CALCULATIONS ON ORGANIC MOLECULES WITH GAUSSIAN TYPE FUNCTIONS .I. INTRODUCTORY REVIEW AND MATHEMATICAL FORMALISM [J].
CSIZMADI.IG ;
HARRISON, MC ;
MOSKOWIT.JW ;
SUTCLIFF.BT .
THEORETICA CHIMICA ACTA, 1966, 6 (03) :191-&
[3]   FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS [J].
GERRATT, J ;
MILLS, IM .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1730-&
[4]   FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I. [J].
GERRATT, J ;
MILLS, IM .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1719-&
[5]   GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&
[6]   GAUSSIAN WAVEFUNCTIONS FOR 10-ELECTRON SYSTEMS .3. OH-,H2O,H3O+ [J].
MOSKOWITZ, JW ;
HARRISON, MC .
JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10P1) :3550-+
[7]   AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J].
PULAY, P .
MOLECULAR PHYSICS, 1969, 17 (02) :197-&
[8]   EXTREMAL PROPERTIES OF FORCE CONSTANTS .I. [J].
STREY, G .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1967, 24 (01) :87-&
[9]  
1958, INTERATOMIC DISTANCE