POLYATOMIC SURFACE FITTING, VIBRATIONAL ROTATIONAL ANALYSIS, EXPECTATION VALUE AND INTENSITY PROGRAM

被引：45

作者：

ERMLER, WC ^{[1
]}

HSIEH, HC ^{[1
]}

HARDING, LB ^{[1
]}

机构：

[1] ARGONNE NATL LAB,DIV CHEM,THEORET CHEM GRP,ARGONNE,IL 60439

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1988年 / 51卷 / 1-2期

关键词：

D O I：

10.1016/0010-4655(88)90076-8

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

引用

收藏

页码：257 / 284

页数：28

相关论文

共 8 条

[1] SEARCH FOR STATIONARY-POINTS ON SURFACE
BANERJEE, A
ADAMS, N
SIMONS, J
SHEPARD, R
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (01) : 52 - 57
[2] NORMAL COORDINATES - GENERAL THEORY, REDUNDANT COORDINATES, AND GENERAL ANALYSIS USING ELECTRONIC COMPUTERS
GWINN, WD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) : 477 - &
[3] POLYATOMIC, ANHARMONIC, VIBRATIONAL ROTATIONAL ANALYSIS - APPLICATION TO ACCURATE ABINITIO RESULTS FOR FORMALDEHYDE
HARDING, LB
ERMLER, WC
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (01) : 13 - 27
[4] NUCLEAR CORRECTIONS TO MOLECULAR-PROPERTIES .4. THEORY FOR LOW-LYING VIBRATIONAL-STATES OF POLYATOMIC-MOLECULES WITH APPLICATION TO WATER MOLECULE NEAR HARTREE-FOCK LIMIT
KROHN, BJ
ERMLER, WC
KERN, CW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (01) : 22 - 33
[5] NUCLEAR CORRECTIONS TO MOLECULAR-PROPERTIES .6. VIBRATIONAL TRANSITION MOMENTS IN ASYMMETRIC-TOP MOLECULES
KROHN, BJ
KERN, CW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (12) : 5310 - 5313
[6] A NUMERICAL TEST ON THE EQUIVALENCE OF INTRAMOLECULAR POTENTIAL EXPANSIONS IN NORMAL AND VALENCE DISPLACEMENT COORDINATES FOR H2O
MAESSEN, B
WOLFSBERG, M
HARDING, LB
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (15) : 3324 - 3325
[7] Mills I. M., 1972, MOL SPECTROSCOPY MOD
[8] Press W. H., 1986, NUMERICAL RECIPES