AB-INITIO MOLECULAR ORBITAL CALCULATIONS OF GROUND AND EXCITED STATES OF PERMANGANATE AND CHROMATE IONS

被引：83

作者：

HILLIER, IH

SAUNDERS, VR

机构：

来源：

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES | 1970年 / 320卷 / 1541期

关键词：

D O I：

10.1098/rspa.1970.0203

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

引用

页码：161 / &

共 31 条

[21] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .5. AB-INITIO CALCULATION EQUILIBRIUM GEOMETRIES AND QUADRATIC FORCE CONSTANTS [J].

NEWTON, MD ;

LATHAN, WA ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (08) :4064-&

[22] MOLECULAR-ORBITAL CALCULATION OF 10DQ IN SOME TRANSITION-METAL FLUORIDES [J].

OFFENHAR.PO .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (08) :2951-&

[23] GAUSSIAN EXPANSIONS OF ATOMIC ORBITALS [J].

OOHATA, K ;

TAKETA, H ;

HUZINAGA, S .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1966, 21 (11) :2306-&

[24] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .I. INVARIANT PROCEDURES [J].

POPLE, JA ;

SANTRY, DP ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S129-+

[25] THE ELECTRONIC SPECTRA OF AROMATIC MOLECULES .2. A THEORETICAL TREATMENT OF EXCITED STATES OF ALTERNANT HYDROCARBON MOLECULES BASED ON SELF-CONSISTENT MOLECULAR ORBITALS [J].

POPLE, JA .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1955, 68 (02) :81-89

[26] APPROXIMATE RADIAL FUNCTIONS FOR FIRST-ROW TRANSITION-METAL ATOMS AND IONS .2. 4P AND 4D ATOMIC ORBITALS [J].

RICHARDS, JW ;

POWELL, RR ;

NIEUWPOORT, WC .

JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (04) :796-&

[27] NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY [J].

ROOTHAAN, CCJ .

REVIEWS OF MODERN PHYSICS, 1951, 23 (02) :69-89

[28] DETERMINATION OF SCF LCAO SOLUTIONS FOR OPEN SHELL CONFIGURATIONS [J].

SLEEMAN, DH .

THEORETICA CHIMICA ACTA, 1968, 11 (02) :135-&

[29] MOLECULAR SCF CALCULATIONS FOR SCH3NH3 AND TIH3F [J].

STEVENSON, PE ;

LIPSCOMB, WN .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (08) :3306-+

[30] COVALENCY IN CRYSTAL FIELD THEORY - KNIF3 [J].

WATSON, RE ;

FREEMAN, AJ .

PHYSICAL REVIEW, 1964, 134 (6A) :1526-+

← 1 2 3 4 →